Linalool, (+/-)-

Details

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Internal ID 5621cf43-430f-4ad2-89f3-dc91dca5b11a
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids
IUPAC Name 3,7-dimethylocta-1,6-dien-3-ol
SMILES (Canonical) CC(=CCCC(C)(C=C)O)C
SMILES (Isomeric) CC(=CCCC(C)(C=C)O)C
InChI InChI=1S/C10H18O/c1-5-10(4,11)8-6-7-9(2)3/h5,7,11H,1,6,8H2,2-4H3
InChI Key CDOSHBSSFJOMGT-UHFFFAOYSA-N
Popularity 8,363 references in papers

Physical and Chemical Properties

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Molecular Formula C10H18O
Molecular Weight 154.25 g/mol
Exact Mass 154.135765193 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.67
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 4

Synonyms

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78-70-6
3,7-Dimethylocta-1,6-dien-3-ol
Linalol
LINALYL ALCOHOL
3,7-Dimethyl-1,6-octadien-3-ol
allo-Ocimenol
beta-Linalool
(+-)-Linalool
Phantol
1,6-Octadien-3-ol, 3,7-dimethyl-
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Linalool, (+/-)-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 + 0.7722 77.22%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Lysosomes 0.3689 36.89%
OATP2B1 inhibitior - 0.8555 85.55%
OATP1B1 inhibitior + 0.9374 93.74%
OATP1B3 inhibitior + 0.9479 94.79%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8116 81.16%
P-glycoprotein inhibitior - 0.9815 98.15%
P-glycoprotein substrate - 0.9728 97.28%
CYP3A4 substrate - 0.6176 61.76%
CYP2C9 substrate - 0.7899 78.99%
CYP2D6 substrate - 0.7511 75.11%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.8385 83.85%
CYP2C19 inhibition - 0.8080 80.80%
CYP2D6 inhibition - 0.9355 93.55%
CYP1A2 inhibition - 0.7566 75.66%
CYP2C8 inhibition - 0.9504 95.04%
CYP inhibitory promiscuity - 0.8199 81.99%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.5600 56.00%
Carcinogenicity (trinary) Non-required 0.6315 63.15%
Eye corrosion - 0.7769 77.69%
Eye irritation + 0.9696 96.96%
Skin irritation + 0.8623 86.23%
Skin corrosion - 0.8784 87.84%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition - 0.7088 70.88%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.5267 52.67%
skin sensitisation + 0.9091 90.91%
Respiratory toxicity - 0.8556 85.56%
Reproductive toxicity - 0.9333 93.33%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.5972 59.72%
Acute Oral Toxicity (c) III 0.8335 83.35%
Estrogen receptor binding - 0.9235 92.35%
Androgen receptor binding - 0.8895 88.95%
Thyroid receptor binding - 0.8828 88.28%
Glucocorticoid receptor binding - 0.6904 69.04%
Aromatase binding - 0.9254 92.54%
PPAR gamma - 0.8149 81.49%
Honey bee toxicity - 0.8443 84.43%
Biodegradation + 0.9250 92.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.7206 72.06%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3401 O75469 Pregnane X receptor 88.02% 94.73%
CHEMBL5966 P55899 IgG receptor FcRn large subunit p51 87.07% 90.93%
CHEMBL2581 P07339 Cathepsin D 84.85% 98.95%
CHEMBL1977 P11473 Vitamin D receptor 84.54% 99.43%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.79% 96.95%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Abies chensiensis
Abies sachalinensis
Achillea abrotanoides
Achillea clavennae
Achillea cuneatiloba
Achillea erba-rotta
Achillea millefolium
Achillea phrygia
Achyrospermum africanum
Acokanthera oblongifolia
Acorus calamus
Acorus calamus var. angustatus
Acorus gramineus
Actaea cimicifuga
Actaea dahurica
Actaea simplex
Actinodium cunninghamii
Aegle marmelos
Aframomum melegueta
Agastache foeniculum
Agastache rugosa
Agathosma betulina
Agathosma venusta
Ageratum conyzoides
Agrimonia pilosa
Ajuga chamaepitys
Akebia quinata
Akebia trifoliata
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Aloysia citrodora
Alpinia breviligulata
Alpinia chinensis
Alpinia galanga
Alpinia latilabris
Alpinia oxyphylla
Alpinia zerumbet
Amomyrtus luma
Ananas comosus
Angelica acutiloba
Angelica gigas
Angelica sinensis
Annona cascarilloides
Annona muricata
Annona reticulata
Annona squamosa
Apium graveolens
Aristolochia asclepiadifolia
Artemisia absinthium
Artemisia annua
Artemisia arborescens
Artemisia argyi
Artemisia capillaris
Artemisia carvifolia
Artemisia dracunculus
Artemisia judaica
Artemisia lagocephala
Artemisia ludoviciana
Artemisia montana
Artemisia pallens
Artemisia princeps
Artemisia rubripes
Artemisia rupestris
Artemisia salsoloides
Artemisia scoparia
Artemisia scoparia
Artemisia thuscula
Artemisia vulgaris
Asarum canadense
Asarum fauriei
Asarum lutchuense
Asarum megacalyx
Asarum nipponicum var. nankaiense
Aspalathus linearis
Atalantia buxifolia
Aucklandia costus
Austromyrtus dulcis
Baccharis dracunculifolia
Baccharis tucumanensis
Backhousia citriodora
Bellis perennis
Betula alnoides
Blepharocalyx salicifolius
Boronia latipinna
Boswellia sacra
Brassica napus
Bupleurum fruticosum
Calycanthus floridus
Calycolpus warszewiczianus
Camellia sinensis
Cananga odorata
Canella winterana
Cannabis sativa
Cantinoa mutabilis
Capsicum annuum
Carapichea ipecacuanha
Carica papaya
Carum carvi
Castanopsis cuspidata
Catha edulis
Centella asiatica
Centromadia fitchii
Chaenomeles sinensis
Chaenomeles speciosa
Chaerophyllum bulbosum
Chaerophyllum macrospermum
Chamaecyparis formosensis
Chamaecyparis lawsoniana
Chimonanthus praecox
Chromolaena odorata
Chrysanthemum indicum
Cinnamomum aromaticum
Cinnamomum burmanni
Cinnamomum camphora
Cinnamomum osmophloeum
Cinnamomum tamala
Cinnamomum verum
Cistus creticus
Citrus × aurantium
Citrus deliciosa
Citrus maxima
Citrus medica
Citrus trifoliata
Cleistopholis patens
Cleonia lusitanica
Clinopodium brownei
Clinopodium grandiflorum
Clinopodium nepeta subsp. spruneri
Clinopodium serpyllifolium subsp. fruticosum
Clinopodium suaveolens
Coespeletia timotensis
Coffea arabica
Comptonia peregrina
Conioselinum anthriscoides
Coriandrum sativum
Crocus sativus
Croton cajucara
Croton conduplicatus
Croton malambo
Croton stelluliferus
Cryptocarya agathophylla
Cryptocarya cunninghamii
Cryptomeria japonica
Cuminum cyminum
Cunila fasciculata
Cunila spicata
Curcuma kwangsiensis
Curcuma longa
Curcuma phaeocaulis
Curcuma pierreana
Curcuma trichosantha
Curcuma wenyujin
Curcuma zedoaria
Cyclotrichium niveum
Cymbopogon citratus
Cymbopogon distans
Cymbopogon flexuosus
Cymbopogon khasianus
Cymbopogon nardus
Daphne odora
Darwinia citriodora
Daucus carota
Dendrobium × superbiens
Diplotaenia cachrydifolia
Dryopteris filix-mas
Elettaria cardamomum
Elsholtzia blanda
Elsholtzia ciliata
Elsholtzia fruticosa
Elsholtzia pilosa
Ephedra sinica
Etlingera elatior
Eucalyptus brassiana
Eucalyptus dealbata
Eucalyptus delegatensis
Eucalyptus globulus
Eucalyptus leucoxylon
Eucalyptus nitens
Eucalyptus pulverulenta
Eucalyptus radiata
Eucalyptus sideroxylon
Eugenia dysenterica
Eugenia uniflora
Eupatorium cannabinum
Ferula arrigonii
Ferula ovina
Ferulago nodosa
Ficus carica
Fissistigma shangtzeense
Foeniculum vulgare
Forsythia suspensa
Forsythia viridissima
Fragaria × ananassa
Gardenia jasminoides
Gentiana lutea
Ginkgo biloba
Glehnia littoralis
Glycyrrhiza glabra
Gundelia tournefortii
Gutierrezia sarothrae
Hamamelis virginiana
Hedychium coronarium
Hedyosmum mexicanum
Helichrysum ambiguum
Helichrysum arenarium
Helichrysum bracteiferum
Helichrysum odoratissimum
Helichrysum stoechas
Heracleum dissectum
Heracleum persicum
Hesperis matronalis
Hesperozygis rhododon
Hexalobus monopetalus
Hippia frutescens
Homalomena aromatica
Homalomena occulta
Houttuynia cordata
Humulus lupulus
Hypericum coris
Hypericum perforatum
Hyptis emoryi
Hyptis spicigera
Hyptis suaveolens
Hyssopus officinalis
Hyssopus officinalis subsp. aristatus
Ilex paraguariensis
Illicium difengpi
Illicium verum
Inula helenium
Jasminum polyanthum
Juniperus communis
Juniperus drupacea
Juniperus jaliscana
Juniperus monticola
Kunzea ericoides
Kunzea salina
Laggera alata
Laggera crispata
Lantana camara
Lantana ukambensis
Larix gmelinii var. gmelinii
Laser trilobum
Laurus nobilis
Lavandula angustifolia
Lavandula angustifolia subsp. angustifolia
Lavandula latifolia
Lavandula stoechas
Lavandula stoechas subsp. luisieri
Leonotis leonurus
Lepechinia chamaedryoides
Lepechinia floribunda
Ligusticum officinale
Ligusticum striatum
Ligustrum pricei
Limnophila repens
Lindera neesiana
Lindera umbellata
Lippia alba
Lippia multiflora
Liquidambar styraciflua
Litchi chinensis
Litsea cubeba
Litsea glaucescens
Lonicera confusa
Lonicera hypoglauca
Lonicera japonica
Lonicera macrantha
Malus domestica
Mandragora officinarum
Medicago sativa
Melaleuca alternifolia
Melaleuca linariifolia
Melaleuca quinquenervia
Melaleuca squarrosa
Melissa officinalis
Mentha × piperita
Mentha aquatica
Mentha arvensis
Mentha canadensis
Mentha spicata
Mentha suaveolens
Micromeria biflora
Micromeria juliana
Micromeria maderensis
Micromeria myrtifolia
Micromeria sinaica
Mikania cordifolia
Minthostachys andina
Minthostachys glabrescens
Mitracarpus hirtus
Monarda didyma
Monarda fistulosa
Monosis parishii
Montanoa tomentosa
Mosla cavaleriei
Mosla chinensis
Murraya exotica
Murraya paniculata
Mutisia friesiana
Myrcianthes cisplatensis
Myrcianthes fragrans
Myristica fragrans
Myrtus communis
Narcissus tazetta
Nelumbo nucifera
Neolitsea cassia
Nepeta binaloudensis
Nepeta crispa
Nepeta glomerulosa
Nepeta nepetella
Nepeta nuda
Nepeta racemosa
Nepeta viscida
Ocimum americanum
Ocimum basilicum
Ocimum campechianum
Ocimum gratissimum
Ocimum gratissimum subsp. gratissimum
Ocimum kilimandscharicum
Ocimum tenuiflorum
Olearia phlogopappa
Ophrys × arachnitiformis
Opuntia ficus-indica
Origanum × adanense
Origanum acutidens
Origanum cordifolium
Origanum dictamnus
Origanum floribundum
Origanum hypericifolium
Origanum majorana
Origanum majoricum
Origanum minutiflorum
Origanum onites
Origanum sipyleum
Origanum syriacum
Origanum vulgare
Origanum vulgare subsp. gracile
Origanum vulgare subsp. virens
Osbornia octodonta
Osmorhiza aristata
Paederia foetida
Paeonia lactiflora
Pandanus tectorius
Parthenium confertum
Passiflora incarnata
Pectis elongata
Pelargonium citronellum
Pelargonium endlicherianum
Pelargonium graveolens
Pelargonium quercifolium
Perilla frutescens
Perilla frutescens var. hirtella
Periploca sepium
Persea americana
Persicaria bistorta
Petasites japonicus
Phyla nodiflora
Picea rubens
Picea schrenkiana
Pilocarpus grandiflorus
Pimenta racemosa
Pimpinella serbica
Pinellia ternata
Pinus halepensis
Pinus pumila
Piper arboreum
Piper auritum
Piper cubeba
Piper gaudichaudianum
Piper guineense
Piper hostmannianum
Piper marginatum
Piper nigrum
Piper regnellii
Piper sylvestre
Pistacia vera
Pittosporum balfourii
Pittosporum tobira
Platostoma africanum
Platycladus orientalis
Plumeria rubra
Polemannia montana
Poliomintha incana
Polygala senega
Prunus armeniaca
Prunus dulcis
Psiadia altissima
Psidium salutare
Ptychopetalum olacoides
Pulicaria arabica
Quercus agrifolia
Quercus ilex
Reynoutria sachalinensis
Rhanterium epapposum
Rhodiola crenulata
Rhodiola rosea
Rhododendron mucronulatum
Rhododendron tatsienense
Robinia pseudoacacia
Rosa centifolia
Rosa gallica
Rosa multiflora
Rosa rugosa
Rosmarinus officinalis
Salvia absconditiflora
Salvia caespitosa
Salvia cinnabarina
Salvia dorisiana
Salvia fruticosa
Salvia hydrangea
Salvia mirzayanii
Salvia munzii
Salvia officinalis
Salvia sahendica
Salvia sclarea
Salvia syriaca
Salvia vermifolia
Santolina chamaecyparissus
Satureja cuneifolia
Satureja subspicata subsp. liburnica
Satureja thymbra
Satureja wiedemanniana
Schinus molle
Schisandra chinensis
Scutellaria baicalensis
Scutellaria barbata
Semenovia suffruticosa
Senna alexandrina
Sequoiadendron giganteum
Seriphidium herba-alba
Sideritis amasiaca
Sideritis chamaedryfolia
Sideritis dichotoma
Sideritis hispida
Sideritis lyciae
Sideritis perfoliata
Sideritis perfoliata subsp. athoa
Sideritis romana
Sideritis rubriflora
Sideritis tragoriganum
Siphonochilus aethiopicus
Skimmia laureola
Solanum tuberosum
Solidago odora
Spondias mombin
Stachys aegyptiaca
Stachys recta
Stevia rebaudiana
Strychnos spinosa
Swertia japonica
Syzygium aromaticum
Syzygium jambos
Syzygium nervosum
Tagetes erecta
Tagetes lucida
Tagetes minuta
Tamarindus indica
Tanacetum millefolium
Tanacetum parthenium
Tetradenia riparia
Tetradium ruticarpum
Teucrium kotschyanum
Teucrium montanum
Teucrium polium
Teucrium scorodonia
Thapsia garganica
Thapsia maxima
Thymbra capitata
Thymbra spicata
Thymus × citriodorus
Thymus broussonetii
Thymus camphoratus
Thymus cilicicus
Thymus fedtschenkoi
Thymus funkii
Thymus karamarianicus
Thymus kotschyanus
Thymus longicaulis
Thymus lotocephalus
Thymus membranaceus
Thymus nummularius
Thymus pubescens
Thymus pulegioides
Thymus quinquecostatus
Thymus revolutus
Thymus riatarum
Thymus saturejoides
Thymus sibthorpii
Thymus thracicus
Thymus villosus
Thymus vulgaris
Thymus willkommii
Thymus zygioides
Thymus zygis
Tithonia diversifolia
Toddalia asiatica
Tordylium apulum
Trichostema dichotomum
Trigonotis peduncularis
Umbellularia californica
Uvaria chamae
Uvariopsis tripetala
Vaccinium corymbosum
Vaccinium macrocarpon
Vanda falcata
Varronia curassavica
Viburnum dilatatum
Virola surinamensis
Vitex agnus-castus
Vitex negundo
Vitis rotundifolia
Vitis vinifera
Warburgia stuhlmannii
Wurfbainia compacta
Wurfbainia longiligularis
Wurfbainia villosa
Wurfbainia villosa var. xanthioides
Xenophyllum poposum
Xylopia aethiopica
Xylopia aromatica
Xylopia sericea
Zanthoxylum armatum
Zanthoxylum bungeanum
Zanthoxylum chalybeum
Zanthoxylum gilletii
Zanthoxylum schinifolium
Zanthoxylum simulans
Zataria multiflora
Zea mays
Zingiber mioga
Zingiber officinale
Zingiber zerumbet
Zinnia elegans

Cross-Links

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PubChem 6549
NPASS NPC180871
ChEMBL CHEMBL25306
LOTUS LTS0128839
wikiData Q410932