8-(3-Heptyloxiran-2-yl)octa-1,4-dien-6-yn-3-ol

Details

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Internal ID 0d49d8d6-f056-4882-be05-70d2437dfb5c
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 8-(3-heptyloxiran-2-yl)octa-1,4-dien-6-yn-3-ol
SMILES (Canonical) CCCCCCCC1C(O1)CC#CC=CC(C=C)O
SMILES (Isomeric) CCCCCCCC1C(O1)CC#CC=CC(C=C)O
InChI InChI=1S/C17H26O2/c1-3-5-6-7-10-13-16-17(19-16)14-11-8-9-12-15(18)4-2/h4,9,12,15-18H,2-3,5-7,10,13-14H2,1H3
InChI Key AOXSLJSDFVRCQA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O2
Molecular Weight 262.40 g/mol
Exact Mass 262.193280068 g/mol
Topological Polar Surface Area (TPSA) 32.80 Ų
XlogP 4.70
Atomic LogP (AlogP) 3.61
H-Bond Acceptor 2
H-Bond Donor 1
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 8-(3-Heptyloxiran-2-yl)octa-1,4-dien-6-yn-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 + 0.9871 98.71%
Caco-2 + 0.6402 64.02%
Blood Brain Barrier + 0.8500 85.00%
Human oral bioavailability - 0.9000 90.00%
Subcellular localzation Plasma membrane 0.6121 61.21%
OATP2B1 inhibitior - 0.8564 85.64%
OATP1B1 inhibitior + 0.8543 85.43%
OATP1B3 inhibitior + 0.9276 92.76%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.8011 80.11%
P-glycoprotein inhibitior - 0.8541 85.41%
P-glycoprotein substrate - 0.7608 76.08%
CYP3A4 substrate + 0.5326 53.26%
CYP2C9 substrate - 0.6077 60.77%
CYP2D6 substrate - 0.7826 78.26%
CYP3A4 inhibition - 0.5889 58.89%
CYP2C9 inhibition - 0.7492 74.92%
CYP2C19 inhibition - 0.5768 57.68%
CYP2D6 inhibition - 0.9233 92.33%
CYP1A2 inhibition + 0.5876 58.76%
CYP2C8 inhibition - 0.6684 66.84%
CYP inhibitory promiscuity - 0.7175 71.75%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6113 61.13%
Eye corrosion - 0.6691 66.91%
Eye irritation - 0.8309 83.09%
Skin irritation + 0.7005 70.05%
Skin corrosion - 0.8270 82.70%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6818 68.18%
Micronuclear - 0.7600 76.00%
Hepatotoxicity - 0.5639 56.39%
skin sensitisation + 0.7606 76.06%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7852 78.52%
Mitochondrial toxicity - 0.8375 83.75%
Nephrotoxicity + 0.6438 64.38%
Acute Oral Toxicity (c) III 0.6761 67.61%
Estrogen receptor binding - 0.5479 54.79%
Androgen receptor binding - 0.7812 78.12%
Thyroid receptor binding + 0.6558 65.58%
Glucocorticoid receptor binding + 0.6115 61.15%
Aromatase binding - 0.6362 63.62%
PPAR gamma + 0.6115 61.15%
Honey bee toxicity - 0.8278 82.78%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6111 61.11%
Fish aquatic toxicity + 0.9476 94.76%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.89% 96.09%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.21% 97.29%
CHEMBL2581 P07339 Cathepsin D 92.76% 98.95%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.12% 92.86%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.08% 99.17%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 90.24% 91.11%
CHEMBL253 P34972 Cannabinoid CB2 receptor 89.93% 97.25%
CHEMBL3401 O75469 Pregnane X receptor 87.00% 94.73%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 86.99% 92.88%
CHEMBL256 P0DMS8 Adenosine A3 receptor 86.35% 95.93%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.14% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.09% 100.00%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 84.79% 92.08%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 84.35% 91.81%
CHEMBL2996 Q05655 Protein kinase C delta 83.55% 97.79%
CHEMBL4227 P25090 Lipoxin A4 receptor 83.54% 100.00%
CHEMBL4462 Q8IXJ6 NAD-dependent deacetylase sirtuin 2 82.76% 90.24%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 82.12% 85.94%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 82.11% 96.37%
CHEMBL4187 Q99250 Sodium channel protein type II alpha subunit 81.46% 95.50%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 80.86% 95.00%

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.
Panax ginseng

Cross-Links

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PubChem 163070473
LOTUS LTS0097389
wikiData Q104916041