(4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol

Details

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Internal ID 46a50b51-22af-4b5a-ac41-1999cc2f993e
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Carbonyl hydrates
IUPAC Name (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol
SMILES (Canonical) CCCCCCCC=CCC#CC=CC(C=C)(O)O
SMILES (Isomeric) CCCCCCC/C=C/CC#C/C=C/C(C=C)(O)O
InChI InChI=1S/C17H26O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17(18,19)4-2/h4,10-11,15-16,18-19H,2-3,5-9,12H2,1H3/b11-10+,16-15+
InChI Key RNNSAPJUQOXCLU-QLJIQFCGSA-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) 40.50 Ų
XlogP 5.00
Atomic LogP (AlogP) 3.72
H-Bond Acceptor 2
H-Bond Donor 2
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (4E,9E)-heptadeca-1,4,9-trien-6-yne-3,3-diol

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9711 97.11%
Caco-2 + 0.7654 76.54%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Plasma membrane 0.4624 46.24%
OATP2B1 inhibitior - 0.8573 85.73%
OATP1B1 inhibitior + 0.7911 79.11%
OATP1B3 inhibitior + 0.9098 90.98%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.6514 65.14%
P-glycoprotein inhibitior - 0.8526 85.26%
P-glycoprotein substrate - 0.8243 82.43%
CYP3A4 substrate + 0.5000 50.00%
CYP2C9 substrate - 0.5947 59.47%
CYP2D6 substrate - 0.7987 79.87%
CYP3A4 inhibition - 0.7790 77.90%
CYP2C9 inhibition - 0.8071 80.71%
CYP2C19 inhibition - 0.7993 79.93%
CYP2D6 inhibition - 0.9138 91.38%
CYP1A2 inhibition + 0.5239 52.39%
CYP2C8 inhibition + 0.4669 46.69%
CYP inhibitory promiscuity - 0.7548 75.48%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.5735 57.35%
Carcinogenicity (trinary) Non-required 0.6750 67.50%
Eye corrosion + 0.5193 51.93%
Eye irritation + 0.5229 52.29%
Skin irritation + 0.5203 52.03%
Skin corrosion - 0.8805 88.05%
Ames mutagenesis - 0.8400 84.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7371 73.71%
Micronuclear - 0.9300 93.00%
Hepatotoxicity + 0.5105 51.05%
skin sensitisation + 0.8246 82.46%
Respiratory toxicity - 0.8889 88.89%
Reproductive toxicity - 0.8391 83.91%
Mitochondrial toxicity - 0.6250 62.50%
Nephrotoxicity + 0.6426 64.26%
Acute Oral Toxicity (c) III 0.7892 78.92%
Estrogen receptor binding - 0.5197 51.97%
Androgen receptor binding - 0.6381 63.81%
Thyroid receptor binding + 0.7257 72.57%
Glucocorticoid receptor binding + 0.7080 70.80%
Aromatase binding - 0.5760 57.60%
PPAR gamma + 0.8173 81.73%
Honey bee toxicity - 0.9404 94.04%
Biodegradation - 0.6500 65.00%
Crustacea aquatic toxicity + 0.8050 80.50%
Fish aquatic toxicity + 0.9849 98.49%

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
CHEMBL230 P35354 Cyclooxygenase-2 98.45% 89.63%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.87% 99.17%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 94.58% 92.86%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 94.50% 92.08%
CHEMBL2581 P07339 Cathepsin D 92.33% 98.95%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 91.40% 97.29%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 89.26% 95.17%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 88.79% 91.81%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.39% 96.09%
CHEMBL1977 P11473 Vitamin D receptor 87.18% 99.43%
CHEMBL2885 P07451 Carbonic anhydrase III 86.59% 87.45%
CHEMBL221 P23219 Cyclooxygenase-1 86.42% 90.17%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 85.05% 100.00%
CHEMBL1781 P11387 DNA topoisomerase I 84.64% 97.00%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 83.73% 85.94%
CHEMBL5979 P05186 Alkaline phosphatase, tissue-nonspecific isozyme 82.17% 85.40%
CHEMBL2996 Q05655 Protein kinase C delta 81.93% 97.79%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 81.57% 92.88%
CHEMBL240 Q12809 HERG 80.31% 89.76%
CHEMBL3401 O75469 Pregnane X receptor 80.11% 94.73%

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 101625117
NPASS NPC78246