4-Octen-3-ol, 2,2-dimethyl-

Details

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Internal ID f8b6a9f2-da29-499e-adf6-2b091ed9f7eb
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name (E)-2,2-dimethyloct-4-en-3-ol
SMILES (Canonical) CCCC=CC(C(C)(C)C)O
SMILES (Isomeric) CCC/C=C/C(C(C)(C)C)O
InChI InChI=1S/C10H20O/c1-5-6-7-8-9(11)10(2,3)4/h7-9,11H,5-6H2,1-4H3/b8-7+
InChI Key JDLUVPHVGCJDIH-BQYQJAHWSA-N
Popularity 0 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 3.20
Atomic LogP (AlogP) 2.75
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 3

Synonyms

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JDLUVPHVGCJDIH-BQYQJAHWSA-N
(E)-2,2-dimethyl-oct-4-en-3-ol
(4E)-2,2-Dimethyl-4-octen-3-ol
(4E)-2,2-Dimethyl-4-octen-3-ol #

2D Structure

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2D Structure of 4-Octen-3-ol, 2,2-dimethyl-

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9800 98.00%
Caco-2 + 0.9602 96.02%
Blood Brain Barrier + 1.0000 100.00%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.3916 39.16%
OATP2B1 inhibitior - 0.8580 85.80%
OATP1B1 inhibitior + 0.8964 89.64%
OATP1B3 inhibitior + 0.9488 94.88%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior - 0.9009 90.09%
P-glycoprotein inhibitior - 0.9646 96.46%
P-glycoprotein substrate - 0.9493 94.93%
CYP3A4 substrate - 0.7412 74.12%
CYP2C9 substrate - 0.8076 80.76%
CYP2D6 substrate - 0.7372 73.72%
CYP3A4 inhibition - 0.8583 85.83%
CYP2C9 inhibition - 0.8137 81.37%
CYP2C19 inhibition - 0.8129 81.29%
CYP2D6 inhibition - 0.9259 92.59%
CYP1A2 inhibition - 0.7005 70.05%
CYP2C8 inhibition - 0.9692 96.92%
CYP inhibitory promiscuity - 0.6053 60.53%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5800 58.00%
Carcinogenicity (trinary) Non-required 0.5508 55.08%
Eye corrosion + 0.8622 86.22%
Eye irritation + 0.9370 93.70%
Skin irritation + 0.8011 80.11%
Skin corrosion - 0.7950 79.50%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4942 49.42%
Micronuclear - 0.9800 98.00%
Hepatotoxicity - 0.5303 53.03%
skin sensitisation + 0.8699 86.99%
Respiratory toxicity - 0.5444 54.44%
Reproductive toxicity - 0.9000 90.00%
Mitochondrial toxicity - 0.6185 61.85%
Nephrotoxicity - 0.6830 68.30%
Acute Oral Toxicity (c) III 0.8794 87.94%
Estrogen receptor binding - 0.9304 93.04%
Androgen receptor binding - 0.9276 92.76%
Thyroid receptor binding - 0.7879 78.79%
Glucocorticoid receptor binding - 0.7885 78.85%
Aromatase binding - 0.9341 93.41%
PPAR gamma - 0.8274 82.74%
Honey bee toxicity - 0.9314 93.14%
Biodegradation - 0.5750 57.50%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity - 0.4211 42.11%

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 97.58% 97.25%
CHEMBL2581 P07339 Cathepsin D 92.20% 98.95%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.66% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 86.96% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.07% 99.17%
CHEMBL3359 P21462 Formyl peptide receptor 1 83.89% 93.56%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.73% 96.09%

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.
Rhodiola crenulata

Cross-Links

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PubChem 5365109
NPASS NPC89587