(3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol

Details

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Internal ID ae528731-0c7c-4d6c-9489-dce56622aa94
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name (3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol
SMILES (Canonical) CCCCCCC=CC=CC#CC#CC(C=C)O
SMILES (Isomeric) CCCCCC/C=C/C=C/C#CC#C[C@H](C=C)O
InChI InChI=1S/C17H22O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,9-12,17-18H,2-3,5-8H2,1H3/b10-9+,12-11+/t17-/m0/s1
InChI Key VQLVMDURNHLTBU-LKCIYOFESA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H22O
Molecular Weight 242.36 g/mol
Exact Mass 242.167065321 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.30
Atomic LogP (AlogP) 3.62
H-Bond Acceptor 1
H-Bond Donor 1
Rotatable Bonds 7

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,8E,10E)-heptadeca-1,8,10-trien-4,6-diyn-3-ol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9900 99.00%
Caco-2 + 0.7770 77.70%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.8000 80.00%
Subcellular localzation Plasma membrane 0.4589 45.89%
OATP2B1 inhibitior - 0.8584 85.84%
OATP1B1 inhibitior + 0.8397 83.97%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.8647 86.47%
P-glycoprotein inhibitior - 0.9333 93.33%
P-glycoprotein substrate - 0.7804 78.04%
CYP3A4 substrate - 0.5000 50.00%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.7649 76.49%
CYP3A4 inhibition - 0.9222 92.22%
CYP2C9 inhibition - 0.8752 87.52%
CYP2C19 inhibition - 0.8584 85.84%
CYP2D6 inhibition - 0.9397 93.97%
CYP1A2 inhibition + 0.6360 63.60%
CYP2C8 inhibition - 0.7317 73.17%
CYP inhibitory promiscuity - 0.6486 64.86%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6294 62.94%
Eye corrosion + 0.8619 86.19%
Eye irritation - 0.7437 74.37%
Skin irritation + 0.7176 71.76%
Skin corrosion - 0.8377 83.77%
Ames mutagenesis - 0.8200 82.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6986 69.86%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation + 0.9554 95.54%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9292 92.92%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.5460 54.60%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding - 0.6445 64.45%
Androgen receptor binding - 0.5993 59.93%
Thyroid receptor binding + 0.6535 65.35%
Glucocorticoid receptor binding + 0.6966 69.66%
Aromatase binding + 0.5816 58.16%
PPAR gamma + 0.7161 71.61%
Honey bee toxicity - 0.9024 90.24%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.6681 66.81%
Fish aquatic toxicity + 0.9793 97.93%

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
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 95.84% 92.86%
CHEMBL2581 P07339 Cathepsin D 94.97% 98.95%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 94.88% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.33% 97.29%
CHEMBL3060 Q9Y345 Glycine transporter 2 93.64% 99.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 92.17% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 90.63% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 89.67% 87.45%
CHEMBL230 P35354 Cyclooxygenase-2 88.51% 89.63%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 87.33% 91.81%
CHEMBL221 P23219 Cyclooxygenase-1 84.85% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.70% 100.00%
CHEMBL1907 P15144 Aminopeptidase N 83.01% 93.31%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.69% 93.56%
CHEMBL256 P0DMS8 Adenosine A3 receptor 81.52% 95.93%

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.
Cicuta virosa
Oenanthe crocata

Cross-Links

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PubChem 162999782
LOTUS LTS0037299
wikiData Q105291364