alpha-PHELLANDRENE

Details

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Internal ID 1a2ca4c6-9efd-4d0b-a844-ee5c7f4eadae
Taxonomy Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Menthane monoterpenoids
IUPAC Name 2-methyl-5-propan-2-ylcyclohexa-1,3-diene
SMILES (Canonical) CC1=CCC(C=C1)C(C)C
SMILES (Isomeric) CC1=CCC(C=C1)C(C)C
InChI InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
InChI Key OGLDWXZKYODSOB-UHFFFAOYSA-N
Popularity 815 references in papers

Physical and Chemical Properties

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Molecular Formula C10H16
Molecular Weight 136.23 g/mol
Exact Mass 136.125200510 g/mol
Topological Polar Surface Area (TPSA) 0.00 Ų
XlogP 3.20
Atomic LogP (AlogP) 3.16
H-Bond Acceptor 0
H-Bond Donor 0
Rotatable Bonds 1

Synonyms

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99-83-2
p-Mentha-1,5-diene
Menthadiene
alpha-Fellandrene
Dihydro-p-cymene
1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-
alpha Phellandrene
a-phellandrene
5-Isopropyl-2-methyl-1,3-cyclohexadiene
4-Isopropyl-1-methyl-1,5-cyclohexadiene
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of alpha-PHELLANDRENE

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9950 99.50%
Caco-2 + 0.9013 90.13%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability + 0.6286 62.86%
Subcellular localzation Lysosomes 0.5791 57.91%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9556 95.56%
OATP1B3 inhibitior + 0.9378 93.78%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.9051 90.51%
P-glycoprotein inhibitior - 0.9867 98.67%
P-glycoprotein substrate - 0.8867 88.67%
CYP3A4 substrate - 0.7027 70.27%
CYP2C9 substrate - 0.8164 81.64%
CYP2D6 substrate - 0.7751 77.51%
CYP3A4 inhibition - 0.9115 91.15%
CYP2C9 inhibition - 0.8910 89.10%
CYP2C19 inhibition - 0.8895 88.95%
CYP2D6 inhibition - 0.9045 90.45%
CYP1A2 inhibition - 0.8302 83.02%
CYP2C8 inhibition - 0.9839 98.39%
CYP inhibitory promiscuity - 0.6461 64.61%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5364 53.64%
Carcinogenicity (trinary) Warning 0.5247 52.47%
Eye corrosion + 0.8626 86.26%
Eye irritation + 0.9690 96.90%
Skin irritation + 0.8681 86.81%
Skin corrosion - 0.7865 78.65%
Ames mutagenesis - 0.7564 75.64%
Human Ether-a-go-go-Related Gene inhibition - 0.5000 50.00%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.7000 70.00%
skin sensitisation + 0.9442 94.42%
Respiratory toxicity - 0.5222 52.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity - 0.7425 74.25%
Nephrotoxicity - 0.5618 56.18%
Acute Oral Toxicity (c) IV 0.5836 58.36%
Estrogen receptor binding - 0.9773 97.73%
Androgen receptor binding - 0.9252 92.52%
Thyroid receptor binding - 0.9184 91.84%
Glucocorticoid receptor binding - 0.8915 89.15%
Aromatase binding - 0.9390 93.90%
PPAR gamma - 0.9141 91.41%
Honey bee toxicity - 0.9056 90.56%
Biodegradation + 0.6000 60.00%
Crustacea aquatic toxicity + 0.5900 59.00%
Fish aquatic toxicity + 0.9746 97.46%

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
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.18% 97.25%
CHEMBL2581 P07339 Cathepsin D 85.78% 98.95%
CHEMBL3359 P21462 Formyl peptide receptor 1 84.82% 93.56%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 82.12% 86.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.96% 95.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.71% 96.09%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 81.69% 90.71%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 81.51% 91.11%

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 alba
Abies sachalinensis
Achillea abrotanoides
Achillea grandifolia
Achillea millefolium
Achillea ptarmica
Actinodium cunninghamii
Aegle marmelos
Aframomum angustifolium
Agathosma betulina
Aloysia citrodora
Alpinia chinensis
Alpinia galanga
Alpinia latilabris
Alpinia zerumbet
Anethum graveolens
Angelica acutiloba
Angelica archangelica
Angelica dahurica
Angelica dahurica var. formosana
Angelica gigas
Angelica sinensis
Annona cascarilloides
Annona reticulata
Anthemis cotula
Apium graveolens
Artemisia annua
Artemisia arborescens
Artemisia argyi
Artemisia capillaris
Artemisia dracunculus
Artemisia montana
Artemisia princeps
Artemisia thuscula
Artemisia tridentata
Artemisia vulgaris
Asarum asperum
Asarum heterotropoides
Asarum lutchuense
Asarum sieboldii
Athamanta macedonica
Atractylodes lancea
Atractylodes macrocephala
Aucklandia costus
Aucoumea klaineana
Boronia latipinna
Boswellia sacra
Bupleurum fruticosum
Bupleurum gibraltaricum
Canarium luzonicum
Canarium zeylanicum
Cannabis sativa
Carapichea ipecacuanha
Chamaecyparis lawsoniana
Chrysanthemum indicum
Cinnamomum aromaticum
Cinnamomum burmanni
Cinnamomum verum
Cistus creticus
Cistus monspeliensis
Citrus × aurantium
Citrus deliciosa
Citrus maxima
Citrus medica
Citrus trifoliata
Cleistopholis patens
Cleonia lusitanica
Clinopodium grandiflorum
Coespeletia timotensis
Conioselinum anthriscoides
Coriandrum sativum
Corymbia maculata
Crithmum maritimum
Croton eluteria
Croton glandulosus
Croton stelluliferus
Cryptocarya agathophylla
Cryptomeria japonica
Cuminum cyminum
Cupressus macrocarpa
Curcuma kwangsiensis
Curcuma longa
Curcuma phaeocaulis
Curcuma wenyujin
Curcuma zedoaria
Cymbopogon flexuosus
Cyperus rotundus
Daucus carota
Diplotaenia cachrydifolia
Diplotaxis harra
Echinophora chrysantha
Echinophora lamondiana
Echinophora tenuifolia
Echinophora tenuifolia subsp. sibthorpiana
Elettaria cardamomum
Elsholtzia ciliata
Elsholtzia fruticosa
Elwendia persica
Erigeron philadelphicus
Espeletia weddellii
Eucalyptus × erythrandra
Eucalyptus apodophylla
Eucalyptus brassiana
Eucalyptus camaldulensis
Eucalyptus cloeziana
Eucalyptus cneorifolia
Eucalyptus dealbata
Eucalyptus delegatensis
Eucalyptus dendromorpha
Eucalyptus globulus
Eucalyptus leucoxylon
Eucalyptus nitens
Eucalyptus pulverulenta
Eugenia uniflora
Eupatorium capillifolium
Eupatorium fortunei
Ferula assa-foetida
Ferulago contracta
Ferulago nodosa
Ferulago trachycarpa
Foeniculum vulgare
Forsythia suspensa
Forsythia viridissima
Glebionis coronaria
Glehnia littoralis
Gossypium hirsutum
Grindelia hirsutula
Hansenia forbesii
Hansenia weberbaueriana
Hedeoma mandoniana
Hedychium coronarium
Heracleum antasiaticum
Heracleum persicum
Heteropyxis natalensis
Homalomena occulta
Houttuynia cordata
Hypericum hyssopifolium
Hypericum perforatum
Hyptis emoryi
Hyptis spicigera
Hyptis suaveolens
Hyssopus officinalis
Illicium difengpi
Illicium verum
Isodon melissoides
Juniperus communis
Juniperus drupacea
Juniperus monticola
Juniperus occidentalis
Juniperus oxycedrus
Kunzea salina
Laggera crispata
Lantana camara
Lantana camara subsp. aculeata
Lanxangia tsaoko
Larix sibirica
Laurus nobilis
Lepechinia chamaedryoides
Levisticum officinale
Ligusticum officinale
Ligusticum porteri
Ligusticum striatum
Limnophila repens
Lindera aggregata
Lippia chevalierii
Lippia multiflora
Liquidambar styraciflua
Litsea cubeba
Magnolia balansae
Magnolia liliiflora
Mangifera indica
Melaleuca alternifolia
Melaleuca linariifolia
Melaleuca quinquenervia
Mentha spicata
Mentha suaveolens
Micromeria biflora
Micromeria maderensis
Micromeria teneriffae
Mikania cordifolia
Molopospermum peloponnesiacum
Monarda fistulosa
Mosla chinensis
Murraya exotica
Murraya paniculata
Myristica fragrans
Myrtus communis
Nepeta annua
Nepeta racemosa
Ocimum americanum
Origanum acutidens
Origanum cordifolium
Origanum majorana
Origanum onites
Origanum syriacum
Origanum vulgare
Origanum vulgare subsp. gracile
Osmorhiza longistylis
Pelargonium citronellum
Pelargonium endlicherianum
Pelargonium graveolens
Pelargonium quercifolium
Pelargonium vitifolium
Perilla frutescens
Persea americana
Peucedanum oreoselinum
Peucedanum zenkeri
Phellodendron amurense
Phlomis lanata
Picea abies
Picea rubens
Pimenta dioica
Pimenta racemosa
Pinus caribaea
Pinus cembra
Pinus contorta
Piper aduncum
Piper auritum
Piper cubeba
Piper guineense
Piper marginatum
Piper nigrum
Pistacia atlantica
Pistacia vera
Platycladus orientalis
Plectranthus ovatus
Porophyllum ruderale
Prangos uechtritzii
Prangos uloptera
Protium heptaphyllum
Prunella vulgaris
Psiadia altissima
Psidium salutare
Pteronia camphorata
Rhanterium epapposum
Rhododendron columbianum
Rhododendron mucronulatum
Rosmarinus officinalis
Salvia aurea
Salvia caespitosa
Salvia dorisiana
Salvia mellifera
Salvia syriaca
Salvia tomentosa
Santolina chamaecyparissus
Santolina insularis
Sassafras albidum
Sassafras randaiense
Satureja cuneifolia
Satureja hortensis
Satureja montana
Satureja spicigera
Satureja wiedemanniana
Scalesia aspera
Scandix australis
Schinus molle
Senna alexandrina
Sequoia sempervirens
Sideritis brevidens
Sideritis congesta
Sideritis dichotoma
Sideritis hirsuta
Sideritis lyciae
Sideritis tragoriganum
Smallanthus fruticosus
Solanecio biafrae
Solanum tuberosum
Solidago canadensis
Sphagneticola trilobata
Stachys aegyptiaca
Steganotaenia araliacea
Syzygium aromaticum
Tagetes minuta
Tambourissa leptophylla
Tanacetum annuum
Tanacetum parthenium
Tessaria fastigiata
Tetradium ruticarpum
Teucrium salviastrum
Thymbra capitata
Thymbra spicata
Thymus camphoratus
Thymus carnosus
Thymus cilicicus
Thymus longicaulis
Thymus membranaceus
Thymus quinquecostatus
Thymus riatarum
Thymus thracicus
Thymus vulgaris
Trachyspermum anethifolium
Trichostema dichotomum
Umbellularia californica
Valeriana officinalis
Virola surinamensis
Vitex agnus-castus
Vitex negundo
Vitex trifolia
Wurfbainia compacta
Wurfbainia longiligularis
Wurfbainia villosa
Wurfbainia villosa var. xanthioides
Xylopia aromatica
Xylopia sericea
Zanthoxylum bungeanum
Zanthoxylum schinifolium
Zieria aspalathoides
Zingiber mioga
Zingiber officinale
Zingiber zerumbet
Zinnia elegans

Cross-Links

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PubChem 7460
NPASS NPC45727
LOTUS LTS0157173
wikiData Q19606345