Heptadeca-1,4,9-trien-6-yn-3-ol

Details

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Internal ID 8022638f-1bc7-41d8-98f5-48484dd9f227
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols
IUPAC Name heptadeca-1,4,9-trien-6-yn-3-ol
SMILES (Canonical) CCCCCCCC=CCC#CC=CC(C=C)O
SMILES (Isomeric) CCCCCCCC=CCC#CC=CC(C=C)O
InChI InChI=1S/C17H26O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18)4-2/h4,10-11,15-18H,2-3,5-9,12H2,1H3
InChI Key AZYMFOSYSFSUMW-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O
Molecular Weight 246.40 g/mol
Exact Mass 246.198365449 g/mol
Topological Polar Surface Area (TPSA) 20.20 Ų
XlogP 5.70
Atomic LogP (AlogP) 4.40
H-Bond Acceptor 1
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 Heptadeca-1,4,9-trien-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 + 0.9900 99.00%
Caco-2 + 0.7970 79.70%
Blood Brain Barrier + 0.9250 92.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Plasma membrane 0.4589 45.89%
OATP2B1 inhibitior - 0.8568 85.68%
OATP1B1 inhibitior + 0.8143 81.43%
OATP1B3 inhibitior + 0.9200 92.00%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6897 68.97%
P-glycoprotein inhibitior - 0.8854 88.54%
P-glycoprotein substrate - 0.8340 83.40%
CYP3A4 substrate - 0.5105 51.05%
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 - 0.6894 68.94%
CYP inhibitory promiscuity - 0.6486 64.86%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.5500 55.00%
Carcinogenicity (trinary) Non-required 0.6294 62.94%
Eye corrosion + 0.8619 86.19%
Eye irritation - 0.5138 51.38%
Skin irritation + 0.7176 71.76%
Skin corrosion - 0.8377 83.77%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7318 73.18%
Micronuclear - 0.9600 96.00%
Hepatotoxicity - 0.5414 54.14%
skin sensitisation + 0.9554 95.54%
Respiratory toxicity - 0.7000 70.00%
Reproductive toxicity - 0.9292 92.92%
Mitochondrial toxicity - 0.8625 86.25%
Nephrotoxicity + 0.5226 52.26%
Acute Oral Toxicity (c) III 0.5737 57.37%
Estrogen receptor binding - 0.6844 68.44%
Androgen receptor binding - 0.8233 82.33%
Thyroid receptor binding + 0.6853 68.53%
Glucocorticoid receptor binding + 0.6614 66.14%
Aromatase binding - 0.6375 63.75%
PPAR gamma + 0.7601 76.01%
Honey bee toxicity - 0.8992 89.92%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity + 0.6150 61.50%
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
CHEMBL2581 P07339 Cathepsin D 96.07% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 95.70% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 93.83% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 93.53% 92.86%
CHEMBL221 P23219 Cyclooxygenase-1 91.97% 90.17%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 91.93% 92.08%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.66% 96.09%
CHEMBL2885 P07451 Carbonic anhydrase III 90.25% 87.45%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 90.19% 92.88%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 89.96% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.21% 93.56%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 84.97% 100.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 83.93% 95.17%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 83.41% 85.40%
CHEMBL1781 P11387 DNA topoisomerase I 83.24% 97.00%
CHEMBL242 Q92731 Estrogen receptor beta 82.93% 98.35%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 80.91% 85.94%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.85% 96.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.81% 96.95%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.71% 95.93%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.45% 100.00%

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 162966471
LOTUS LTS0106312
wikiData Q104922019