Heptadeca-1,9,11-trien-4,6-diyn-3-ol

Details

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Internal ID 5f914bc1-0229-4c81-8a70-df0a5026d9e2
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name heptadeca-1,9,11-trien-4,6-diyn-3-ol
SMILES (Canonical) CCCCCC=CC=CCC#CC#CC(C=C)O
SMILES (Isomeric) CCCCCC=CC=CCC#CC#CC(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/h4,8-11,17-18H,2-3,5-7,12H2,1H3
InChI Key WJFSPRQRDLHNOE-UHFFFAOYSA-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 5.00
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 Heptadeca-1,9,11-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 + 0.9879 98.79%
Caco-2 + 0.8070 80.70%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.6857 68.57%
Subcellular localzation Plasma membrane 0.4182 41.82%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.8227 82.27%
OATP1B3 inhibitior + 0.9247 92.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.7498 74.98%
P-glycoprotein inhibitior - 0.9279 92.79%
P-glycoprotein substrate - 0.7892 78.92%
CYP3A4 substrate - 0.5258 52.58%
CYP2C9 substrate - 0.7982 79.82%
CYP2D6 substrate - 0.7649 76.49%
CYP3A4 inhibition - 0.9138 91.38%
CYP2C9 inhibition - 0.8742 87.42%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.9356 93.56%
CYP1A2 inhibition + 0.6368 63.68%
CYP2C8 inhibition - 0.6963 69.63%
CYP inhibitory promiscuity - 0.6182 61.82%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5400 54.00%
Carcinogenicity (trinary) Non-required 0.5576 55.76%
Eye corrosion + 0.8411 84.11%
Eye irritation - 0.6380 63.80%
Skin irritation + 0.7830 78.30%
Skin corrosion - 0.7154 71.54%
Ames mutagenesis - 0.6900 69.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3683 36.83%
Micronuclear - 0.9600 96.00%
Hepatotoxicity + 0.5074 50.74%
skin sensitisation + 0.9492 94.92%
Respiratory toxicity - 0.7778 77.78%
Reproductive toxicity - 0.9189 91.89%
Mitochondrial toxicity - 0.8500 85.00%
Nephrotoxicity + 0.5214 52.14%
Acute Oral Toxicity (c) III 0.3978 39.78%
Estrogen receptor binding - 0.6108 61.08%
Androgen receptor binding - 0.6382 63.82%
Thyroid receptor binding + 0.5630 56.30%
Glucocorticoid receptor binding + 0.6830 68.30%
Aromatase binding + 0.5517 55.17%
PPAR gamma + 0.7466 74.66%
Honey bee toxicity - 0.9001 90.01%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5414 54.14%
Fish aquatic toxicity + 0.9534 95.34%

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
CHEMBL2581 P07339 Cathepsin D 95.07% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.70% 99.17%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 91.85% 85.94%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 90.22% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.38% 96.09%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.35% 92.08%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 89.34% 92.86%
CHEMBL230 P35354 Cyclooxygenase-2 87.98% 89.63%
CHEMBL2885 P07451 Carbonic anhydrase III 85.79% 87.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 85.63% 92.88%
CHEMBL203 P00533 Epidermal growth factor receptor erbB1 83.76% 97.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.40% 94.45%
CHEMBL3359 P21462 Formyl peptide receptor 1 81.70% 93.56%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 81.21% 91.81%
CHEMBL1907 P15144 Aminopeptidase N 80.51% 93.31%

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.
Hedera helix

Cross-Links

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PubChem 162983420
LOTUS LTS0109203
wikiData Q105306760