9,10-Dihydroxy-(R-(R*,R*))-4,6-Heptadecadiyn-3-one

Details

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Internal ID bffd2d11-9af8-42dd-b1a5-f1966550e060
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols
IUPAC Name 9,10-dihydroxyheptadeca-4,6-diyn-3-one
SMILES (Canonical) CCCCCCCC(C(CC#CC#CC(=O)CC)O)O
SMILES (Isomeric) CCCCCCCC(C(CC#CC#CC(=O)CC)O)O
InChI InChI=1S/C17H26O3/c1-3-5-6-7-10-13-16(19)17(20)14-11-8-9-12-15(18)4-2/h16-17,19-20H,3-7,10,13-14H2,1-2H3
InChI Key VNLATJUGAZKQEH-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C17H26O3
Molecular Weight 278.40 g/mol
Exact Mass 278.18819469 g/mol
Topological Polar Surface Area (TPSA) 57.50 Ų
XlogP 3.90
Atomic LogP (AlogP) 2.44
H-Bond Acceptor 3
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 9,10-Dihydroxy-(R-(R*,R*))-4,6-Heptadecadiyn-3-one

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9709 97.09%
Caco-2 + 0.5093 50.93%
Blood Brain Barrier - 0.5750 57.50%
Human oral bioavailability - 0.7286 72.86%
Subcellular localzation Mitochondria 0.7808 78.08%
OATP2B1 inhibitior - 0.8515 85.15%
OATP1B1 inhibitior + 0.9255 92.55%
OATP1B3 inhibitior + 0.9395 93.95%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior - 0.7110 71.10%
P-glycoprotein inhibitior - 0.9053 90.53%
P-glycoprotein substrate - 0.7388 73.88%
CYP3A4 substrate + 0.5103 51.03%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7925 79.25%
CYP3A4 inhibition - 0.7722 77.22%
CYP2C9 inhibition - 0.7854 78.54%
CYP2C19 inhibition - 0.8315 83.15%
CYP2D6 inhibition - 0.8972 89.72%
CYP1A2 inhibition + 0.5699 56.99%
CYP2C8 inhibition - 0.8379 83.79%
CYP inhibitory promiscuity - 0.9000 90.00%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.7355 73.55%
Eye corrosion - 0.7065 70.65%
Eye irritation - 0.7253 72.53%
Skin irritation - 0.7609 76.09%
Skin corrosion - 0.8956 89.56%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5475 54.75%
Micronuclear - 0.9400 94.00%
Hepatotoxicity - 0.5448 54.48%
skin sensitisation + 0.6850 68.50%
Respiratory toxicity - 0.8333 83.33%
Reproductive toxicity - 0.7939 79.39%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity + 0.5279 52.79%
Acute Oral Toxicity (c) III 0.6333 63.33%
Estrogen receptor binding + 0.5836 58.36%
Androgen receptor binding - 0.6303 63.03%
Thyroid receptor binding + 0.5832 58.32%
Glucocorticoid receptor binding - 0.5785 57.85%
Aromatase binding - 0.7657 76.57%
PPAR gamma - 0.5636 56.36%
Honey bee toxicity - 0.9569 95.69%
Biodegradation + 0.5250 52.50%
Crustacea aquatic toxicity + 0.6737 67.37%
Fish aquatic toxicity + 0.8797 87.97%

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 97.38% 96.09%
CHEMBL2581 P07339 Cathepsin D 96.86% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.99% 99.17%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 94.36% 97.29%
CHEMBL2955 O95136 Sphingosine 1-phosphate receptor Edg-5 91.63% 92.86%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 88.48% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 87.50% 92.08%
CHEMBL230 P35354 Cyclooxygenase-2 86.99% 89.63%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 86.41% 100.00%
CHEMBL5043 Q6P179 Endoplasmic reticulum aminopeptidase 2 86.02% 91.81%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.99% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 84.77% 100.00%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 83.19% 94.45%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.97% 96.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.38% 97.21%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 81.71% 100.00%
CHEMBL2996 Q05655 Protein kinase C delta 81.37% 97.79%
CHEMBL256 P0DMS8 Adenosine A3 receptor 80.45% 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.
Panax ginseng

Cross-Links

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PubChem 13915689
LOTUS LTS0040764
wikiData Q105289698