Ginsenoyne H

Details

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Internal ID cf6ce26b-fa81-49dc-a1bb-1eb487fd6f7e
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
IUPAC Name 8-(3-hept-6-enyloxiran-2-yl)octa-4,6-diyn-3-yl acetate
SMILES (Canonical) CCC(C#CC#CCC1C(O1)CCCCCC=C)OC(=O)C
SMILES (Isomeric) CCC(C#CC#CCC1C(O1)CCCCCC=C)OC(=O)C
InChI InChI=1S/C19H26O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4,17-19H,1,5-8,11,14-15H2,2-3H3
InChI Key DFNOHNMHWQVJHX-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C19H26O3
Molecular Weight 302.40 g/mol
Exact Mass 302.18819469 g/mol
Topological Polar Surface Area (TPSA) 38.80 Ų
XlogP 4.60
Atomic LogP (AlogP) 3.63
H-Bond Acceptor 3
H-Bond Donor 0
Rotatable Bonds 9

Synonyms

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CHEBI:191647
8-(3-hept-6-enyloxiran-2-yl)octa-4,6-diyn-3-yl acetate

2D Structure

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2D Structure of Ginsenoyne H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9841 98.41%
Caco-2 - 0.5383 53.83%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.7857 78.57%
Subcellular localzation Mitochondria 0.4908 49.08%
OATP2B1 inhibitior - 0.8536 85.36%
OATP1B1 inhibitior + 0.8877 88.77%
OATP1B3 inhibitior + 0.9461 94.61%
MATE1 inhibitior - 0.9200 92.00%
OCT2 inhibitior - 0.6500 65.00%
BSEP inhibitior - 0.5658 56.58%
P-glycoprotein inhibitior - 0.7506 75.06%
P-glycoprotein substrate - 0.7297 72.97%
CYP3A4 substrate + 0.6026 60.26%
CYP2C9 substrate - 0.7958 79.58%
CYP2D6 substrate - 0.8648 86.48%
CYP3A4 inhibition - 0.5455 54.55%
CYP2C9 inhibition - 0.7299 72.99%
CYP2C19 inhibition - 0.6106 61.06%
CYP2D6 inhibition - 0.9162 91.62%
CYP1A2 inhibition - 0.6142 61.42%
CYP2C8 inhibition - 0.6343 63.43%
CYP inhibitory promiscuity - 0.5864 58.64%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7100 71.00%
Carcinogenicity (trinary) Non-required 0.6834 68.34%
Eye corrosion - 0.7573 75.73%
Eye irritation - 0.8349 83.49%
Skin irritation - 0.6602 66.02%
Skin corrosion - 0.9204 92.04%
Ames mutagenesis - 0.7000 70.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3689 36.89%
Micronuclear - 0.7200 72.00%
Hepatotoxicity + 0.5086 50.86%
skin sensitisation + 0.7350 73.50%
Respiratory toxicity - 0.6556 65.56%
Reproductive toxicity - 0.7778 77.78%
Mitochondrial toxicity - 0.8750 87.50%
Nephrotoxicity + 0.6932 69.32%
Acute Oral Toxicity (c) III 0.7609 76.09%
Estrogen receptor binding + 0.6670 66.70%
Androgen receptor binding - 0.5908 59.08%
Thyroid receptor binding + 0.5729 57.29%
Glucocorticoid receptor binding + 0.7484 74.84%
Aromatase binding + 0.6149 61.49%
PPAR gamma + 0.5728 57.28%
Honey bee toxicity - 0.7667 76.67%
Biodegradation - 0.5000 50.00%
Crustacea aquatic toxicity + 0.5562 55.62%
Fish aquatic toxicity + 0.9688 96.88%

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 97.82% 96.09%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 95.94% 94.45%
CHEMBL2581 P07339 Cathepsin D 94.30% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.13% 99.17%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 88.47% 97.21%
CHEMBL4005 P42336 PI3-kinase p110-alpha subunit 87.12% 97.47%
CHEMBL3401 O75469 Pregnane X receptor 85.17% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.77% 91.19%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.84% 89.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.64% 89.34%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 81.32% 97.29%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 80.75% 91.11%
CHEMBL3359 P21462 Formyl peptide receptor 1 80.68% 93.56%

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 15725814
LOTUS LTS0181916
wikiData Q104978032