Ginsenoyne H

Details

• 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

• 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

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

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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

• Panax ginseng

Cross-Links

• PubChem: 15725814
• LOTUS: LTS0181916
• wikiData: Q104978032