3,7-Dimethyloct-2-en-1-ol

Details

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Internal ID d98bf5db-6ab6-4fc5-a01f-5cf2fc295c14
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (E)-3,7-dimethyloct-2-en-1-ol
SMILES (Canonical) CC(C)CCCC(=CCO)C
SMILES (Isomeric) CC(C)CCC/C(=C/CO)/C
InChI InChI=1S/C10H20O/c1-9(2)5-4-6-10(3)7-8-11/h7,9,11H,4-6,8H2,1-3H3/b10-7+
InChI Key JNAWJUOCXKIHHG-JXMROGBWSA-N
Popularity 6 references in papers

Physical and Chemical Properties

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Molecular Formula C10H20O
Molecular Weight 156.26 g/mol
Exact Mass 156.151415257 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 3.40
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 5

Synonyms

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3,7-Dimethyl-2-octen-1-ol
6,7-Dihydrogeraniol
2-Octen-1-ol, 3,7-dimethyl-
40607-48-5
EINECS 254-999-5
1461-04-7
SCHEMBL163911
JNAWJUOCXKIHHG-JXMROGBWSA-N
(2E)-3,7-dimethyloct-2-en-1-ol
(E)-3,7-Dimethyl-2-octene-1-ol
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of 3,7-Dimethyloct-2-en-1-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9823 98.23%
Caco-2 + 0.9495 94.95%
Blood Brain Barrier + 0.9750 97.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Lysosomes 0.5576 55.76%
OATP2B1 inhibitior - 0.8452 84.52%
OATP1B1 inhibitior + 0.9487 94.87%
OATP1B3 inhibitior + 0.9480 94.80%
MATE1 inhibitior - 0.9600 96.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.8899 88.99%
P-glycoprotein inhibitior - 0.9814 98.14%
P-glycoprotein substrate - 0.8918 89.18%
CYP3A4 substrate - 0.6385 63.85%
CYP2C9 substrate - 0.6591 65.91%
CYP2D6 substrate - 0.7543 75.43%
CYP3A4 inhibition - 0.9088 90.88%
CYP2C9 inhibition - 0.9071 90.71%
CYP2C19 inhibition - 0.9026 90.26%
CYP2D6 inhibition - 0.9230 92.30%
CYP1A2 inhibition - 0.9046 90.46%
CYP2C8 inhibition - 0.9837 98.37%
CYP inhibitory promiscuity - 0.7650 76.50%
UGT catelyzed - 0.6000 60.00%
Carcinogenicity (binary) - 0.6600 66.00%
Carcinogenicity (trinary) Non-required 0.6507 65.07%
Eye corrosion + 0.5325 53.25%
Eye irritation + 0.9755 97.55%
Skin irritation + 0.8492 84.92%
Skin corrosion - 0.9100 91.00%
Ames mutagenesis - 0.8600 86.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5466 54.66%
Micronuclear - 1.0000 100.00%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation + 0.9333 93.33%
Respiratory toxicity - 0.5889 58.89%
Reproductive toxicity - 0.9812 98.12%
Mitochondrial toxicity - 0.9250 92.50%
Nephrotoxicity - 0.6327 63.27%
Acute Oral Toxicity (c) III 0.8552 85.52%
Estrogen receptor binding - 0.9831 98.31%
Androgen receptor binding - 0.8701 87.01%
Thyroid receptor binding - 0.8071 80.71%
Glucocorticoid receptor binding - 0.8240 82.40%
Aromatase binding - 0.9077 90.77%
PPAR gamma - 0.8519 85.19%
Honey bee toxicity - 0.9734 97.34%
Biodegradation + 0.8250 82.50%
Crustacea aquatic toxicity - 0.7900 79.00%
Fish aquatic toxicity + 0.9500 95.00%

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
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 89.98% 97.29%
CHEMBL2581 P07339 Cathepsin D 89.71% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.58% 96.09%
CHEMBL3359 P21462 Formyl peptide receptor 1 87.65% 93.56%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.29% 99.17%
CHEMBL1907 P15144 Aminopeptidase N 84.96% 93.31%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 83.38% 91.11%
CHEMBL2885 P07451 Carbonic anhydrase III 82.76% 87.45%

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.
Litsea cubeba
Piper cubeba

Cross-Links

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PubChem 5365836
NPASS NPC265960