Ginsenoyne A linoleate

Details

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Internal ID ea75e21f-003c-4d88-b69b-434fd343c4a6
Taxonomy Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives
IUPAC Name 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate
SMILES (Canonical) CCCCCC=CCC=CCCCCCCCC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C
SMILES (Isomeric) CCCCC/C=C/C/C=C/CCCCCCCC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C
InChI InChI=1S/C35H52O3/c1-4-7-9-11-12-13-14-15-16-17-18-19-20-22-27-31-35(36)37-32(6-3)28-24-23-26-30-34-33(38-34)29-25-21-10-8-5-2/h5-6,12-13,15-16,32-34H,2-4,7-11,14,17-22,25,27,29-31H2,1H3/b13-12+,16-15+
InChI Key BFPKTKVUPNVZLI-XUPYMNJSSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C35H52O3
Molecular Weight 520.80 g/mol
Exact Mass 520.39164552 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 11.30
Atomic LogP (AlogP) 9.20
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 23

Synonyms

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CHEBI:171689
8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl (9E,12E)-octadeca-9,12-dienoate

2D Structure

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2D Structure of Ginsenoyne A linoleate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9894 98.94%
Caco-2 - 0.7936 79.36%
Blood Brain Barrier + 0.7000 70.00%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Plasma membrane 0.5811 58.11%
OATP2B1 inhibitior - 0.7155 71.55%
OATP1B1 inhibitior + 0.7494 74.94%
OATP1B3 inhibitior + 0.9347 93.47%
MATE1 inhibitior - 0.9800 98.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior + 0.7274 72.74%
P-glycoprotein inhibitior + 0.7184 71.84%
P-glycoprotein substrate - 0.5715 57.15%
CYP3A4 substrate + 0.6469 64.69%
CYP2C9 substrate - 0.8078 80.78%
CYP2D6 substrate - 0.8638 86.38%
CYP3A4 inhibition - 0.5965 59.65%
CYP2C9 inhibition - 0.7113 71.13%
CYP2C19 inhibition - 0.5000 50.00%
CYP2D6 inhibition - 0.9252 92.52%
CYP1A2 inhibition + 0.5265 52.65%
CYP2C8 inhibition + 0.6392 63.92%
CYP inhibitory promiscuity - 0.6546 65.46%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7400 74.00%
Carcinogenicity (trinary) Non-required 0.6452 64.52%
Eye corrosion - 0.7543 75.43%
Eye irritation - 0.8789 87.89%
Skin irritation + 0.5820 58.20%
Skin corrosion - 0.8792 87.92%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7306 73.06%
Micronuclear - 0.6800 68.00%
Hepatotoxicity - 0.5446 54.46%
skin sensitisation + 0.6883 68.83%
Respiratory toxicity - 0.6889 68.89%
Reproductive toxicity - 0.8222 82.22%
Mitochondrial toxicity - 0.8875 88.75%
Nephrotoxicity + 0.5880 58.80%
Acute Oral Toxicity (c) III 0.6645 66.45%
Estrogen receptor binding + 0.7908 79.08%
Androgen receptor binding - 0.5802 58.02%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5658 56.58%
Aromatase binding + 0.5598 55.98%
PPAR gamma + 0.5194 51.94%
Honey bee toxicity - 0.8007 80.07%
Biodegradation - 0.6750 67.50%
Crustacea aquatic toxicity + 0.8424 84.24%
Fish aquatic toxicity + 0.9926 99.26%

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
CHEMBL3060 Q9Y345 Glycine transporter 2 98.60% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.61% 96.09%
CHEMBL2581 P07339 Cathepsin D 95.12% 98.95%
CHEMBL230 P35354 Cyclooxygenase-2 93.25% 89.63%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 92.52% 94.45%
CHEMBL2265 P23141 Acyl coenzyme A:cholesterol acyltransferase 90.92% 85.94%
CHEMBL4769 O95749 Geranylgeranyl pyrophosphate synthetase 89.16% 92.08%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 88.17% 91.11%
CHEMBL5255 O00206 Toll-like receptor 4 87.58% 92.50%
CHEMBL3401 O75469 Pregnane X receptor 87.29% 94.73%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 87.29% 97.29%
CHEMBL3359 P21462 Formyl peptide receptor 1 85.44% 93.56%
CHEMBL4227 P25090 Lipoxin A4 receptor 85.36% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 84.66% 91.19%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.92% 89.34%
CHEMBL1781 P11387 DNA topoisomerase I 82.45% 97.00%
CHEMBL221 P23219 Cyclooxygenase-1 81.91% 90.17%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 81.32% 97.47%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.31% 89.00%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 81.17% 100.00%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.02% 95.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 80.89% 96.00%

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 131753066
LOTUS LTS0013294
wikiData Q104934703