Hexanal

Details

Top
Internal ID 7d2752e6-2dee-4987-be44-9453ccc09bf9
Taxonomy Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Aldehydes > Medium-chain aldehydes
IUPAC Name hexanal
SMILES (Canonical) CCCCCC=O
SMILES (Isomeric) CCCCCC=O
InChI InChI=1S/C6H12O/c1-2-3-4-5-6-7/h6H,2-5H2,1H3
InChI Key JARKCYVAAOWBJS-UHFFFAOYSA-N
Popularity 7,434 references in papers

Physical and Chemical Properties

Top
Molecular Formula C6H12O
Molecular Weight 100.16 g/mol
Exact Mass 100.088815002 g/mol
Topological Polar Surface Area (TPSA) 17.10 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.77
H-Bond Acceptor 1
H-Bond Donor 0
Rotatable Bonds 4

Synonyms

Top
Caproaldehyde
66-25-1
Hexaldehyde
Caproic aldehyde
1-Hexanal
Capronaldehyde
n-Hexanal
Hexanaldehyde
n-Caproaldehyde
Hexylaldehyde
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of Hexanal

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9936 99.36%
Caco-2 + 0.9279 92.79%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability + 0.6000 60.00%
Subcellular localzation Mitochondria 0.3488 34.88%
OATP2B1 inhibitior - 0.8534 85.34%
OATP1B1 inhibitior + 0.8810 88.10%
OATP1B3 inhibitior + 0.9272 92.72%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9526 95.26%
P-glycoprotein inhibitior - 0.9893 98.93%
P-glycoprotein substrate - 0.9392 93.92%
CYP3A4 substrate - 0.7186 71.86%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7756 77.56%
CYP3A4 inhibition - 0.9882 98.82%
CYP2C9 inhibition - 0.9407 94.07%
CYP2C19 inhibition - 0.9544 95.44%
CYP2D6 inhibition - 0.9600 96.00%
CYP1A2 inhibition + 0.7073 70.73%
CYP2C8 inhibition - 0.9780 97.80%
CYP inhibitory promiscuity - 0.8874 88.74%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.7099 70.99%
Eye corrosion + 0.9962 99.62%
Eye irritation + 0.9790 97.90%
Skin irritation + 0.9203 92.03%
Skin corrosion - 0.8580 85.80%
Ames mutagenesis - 0.9800 98.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6714 67.14%
Micronuclear - 0.9900 99.00%
Hepatotoxicity - 0.7051 70.51%
skin sensitisation + 0.7360 73.60%
Respiratory toxicity - 1.0000 100.00%
Reproductive toxicity - 0.8913 89.13%
Mitochondrial toxicity - 1.0000 100.00%
Nephrotoxicity + 0.6691 66.91%
Acute Oral Toxicity (c) III 0.8676 86.76%
Estrogen receptor binding - 0.9405 94.05%
Androgen receptor binding - 0.8744 87.44%
Thyroid receptor binding - 0.8524 85.24%
Glucocorticoid receptor binding - 0.8997 89.97%
Aromatase binding - 0.8738 87.38%
PPAR gamma - 0.8545 85.45%
Honey bee toxicity - 0.9858 98.58%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.5984 59.84%
Fish aquatic toxicity + 0.7793 77.93%

Targets

Top

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
CHEMBL230 P35354 Cyclooxygenase-2 95.40% 89.63%
CHEMBL2581 P07339 Cathepsin D 93.37% 98.95%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.71% 92.08%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.07% 85.94%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.48% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.45% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.61% 96.09%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 83.81% 92.86%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 83.62% 89.34%
CHEMBL2664 P23526 Adenosylhomocysteinase 82.42% 86.67%
CHEMBL3401 O75469 Pregnane X receptor 81.76% 94.73%

Plants that contains it

Top
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.
Aconitum maximum
Aconitum vilmorinianum
Actaea cimicifuga
Actaea dahurica
Actaea simplex
Actinidia chinensis
Actinidia kolomikta
Aizoon africanum
Akebia quinata
Akebia trifoliata
Alangium premnifolium
Allium ampeloprasum
Allium cepa
Aloe africana
Aloe ferox
Aloe spicata
Aloe vera
Amaranthus retroflexus
Angelica acutiloba
Angelica gigas
Angelica sinensis
Angelica tarokoensis
Anthemis aciphylla
Arnebia euchroma
Arnebia guttata
Artemisia argyi
Artemisia douglasiana
Artemisia montana
Artemisia princeps
Asarum canadense
Astragalus trimestris
Atractylodes lancea
Atractylodes macrocephala
Aucklandia costus
Avena sativa
Averrhoa carambola
Bellis perennis
Bombax ceiba
Boronia koniambiensis
Brassica carinata
Brassica juncea
Bupleurum chinense
Bupleurum falcatum
Bupleurum scorzonerifolium
Calypogeia integristipula
Camellia sinensis
Canarium strictum
Cannabis sativa
Capillipedium parviflorum
Capsicum annuum
Castanopsis cuspidata
Centella asiatica
Chaenomeles speciosa
Cichorium endivia
Cinnamomum aromaticum
Cirsium brevistylum
Cistus creticus
Citrullus lanatus
Citrus × aurantium
Citrus maxima
Cleistopholis patens
Clinopodium serpyllifolium subsp. fruticosum
Conioselinum anthriscoides
Coreopsis grandiflora
Cornus officinalis
Crocus sativus
Cucurbita maxima
Cyclotrichium niveum
Cynara cardunculus
Cynomorium coccineum subsp. songaricum
Daphne odora
Daucus carota
Diospyros ferrea
Dipteronia dyeriana
Dodonaea polyandra
Echinophora tenuifolia
Elsholtzia ciliata
Epimedium davidii
Erysimum odoratum
Eucalyptus globulus
Festuca rubra
Foeniculum vulgare
Frullania tamarisci
Garcinia macrophylla
Gentiana dahurica
Geum heterocarpum
Glehnia littoralis
Globba variabilis
Gossypium hirsutum
Gymnanthemum amygdalinum
Gymnosporia serrata
Helianthus annuus
Heterotheca inuloides
Humulus lupulus
Hylodesmum podocarpum subsp. oxyphyllum
Hypericum perforatum
Hyptis suaveolens
Ilex amara
Inula helenium
Isodon japonicus
Juglans nigra
Knightia excelsa
Lasiosiphon lampranthus
Leonurus glaucescens
Lepidium draba
Ligusticum officinale
Ligusticum striatum
Lithospermum erythrorhizon
Lobelia chinensis
Lonicera japonica
Lycium barbarum
Lycium chinense
Magnolia obovata
Magnolia officinalis
Mangifera indica
Maytenus loeseneri
Medicago sativa
Mentha aquatica
Mentha arvensis
Mentha canadensis
Micromeria pineolens
Mosla chinensis
Murraya kwangsiensis
Musa × paradisiaca
Nepeta racemosa
Ocimum basilicum
Odontites vulgaris
Olea europaea
Ongokea gore
Ophiorrhiza blumeana
Origanum vulgare
Paeonia lactiflora
Panax ginseng
Panax notoginseng
Panax quinquefolius
Passiflora incarnata
Perilla frutescens
Persea americana
Persicaria bistorta
Peucedanum palustre
Phalaenopsis aphrodite
Physalis solanaceus
Pinellia ternata
Platycladus orientalis
Plectranthus mollis
Plumeria rubra
Podocarpus salignus
Polygala senega
Prosopis ruscifolia
Prunus armeniaca
Prunus dulcis
Prunus persica
Psidium guajava
Psychotria bahiensis
Punica granatum
Putterlickia verrucosa
Pyrus pyrifolia
Quercus petraea subsp. petraea
Rhodiola rosea
Rosmarinus officinalis
Salacia madagascariensis
Saussurea lyrata
Schisandra chinensis
Schistostephium rotundifolium
Scleromitrion diffusum
Scutellaria barbata
Senecio scandens
Senecio scandens
Senna alexandrina
Sideritis syriaca
Sinapis alba
Siphocampylus verticillatus
Solanum acaule
Sorghum bicolor
Swertia delavayi
Swertia japonica
Syzygium aromaticum
Tagetes minuta
Taxus canadensis
Thymbra spicata
Thymus longicaulis
Trigonella foenum-graecum
Triticum aestivum
Vaccinium corymbosum
Vaccinium vitis-idaea
Valeriana officinalis
Vepris hiernii
Vepris pilosa
Veratrum shanense
Viburnum chingii
Vismia jefensis
Vitis rotundifolia
Vitis vinifera
Zanthoxylum bungeanum
Zanthoxylum melanostictum
Zanthoxylum schinifolium
Zea mays
Zingiber mioga
Zingiber officinale

Cross-Links

Top
PubChem 6184
NPASS NPC59581
LOTUS LTS0238624
wikiData Q420698