Ginsenoyne F

Details

• Internal ID: ba71bad7-bab9-4f2d-b5d2-6c06b5021e2b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters
• IUPAC Name: 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
• SMILES (Canonical): CC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C
• SMILES (Isomeric): CC(=O)OC(C=C)C#CC#CCC1C(O1)CCCCCC=C
• InChI: InChI=1S/C19H24O3/c1-4-6-7-8-11-14-18-19(22-18)15-12-9-10-13-17(5-2)21-16(3)20/h4-5,17-19H,1-2,6-8,11,14-15H2,3H3
• InChI Key: WGUFHMCIXUZUAL-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₄O₃
• Molecular Weight: 300.40 g/mol
• Exact Mass: 300.17254462 g/mol
• Topological Polar Surface Area (TPSA): 38.80 Ų
• XlogP: 4.50
• Atomic LogP (AlogP): 3.40
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 9

Synonyms

• SCHEMBL9528163
• CHEBI:174877
• DTXSID101184111
• 8-(3-hept-6-enyloxiran-2-yl)oct-1-en-4,6-diyn-3-yl acetate
• 1-Octene-4,6-diyn-3-ol, 8-[3-(6-heptenyl)oxiranyl]-, acetate
• 142449-71-6

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9810	98.10%
Caco-2	-	0.6899	68.99%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.5237	52.37%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.8918	89.18%
OATP1B3 inhibitior	+	0.9512	95.12%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.8142	81.42%
P-glycoprotein inhibitior	-	0.7752	77.52%
P-glycoprotein substrate	-	0.7502	75.02%
CYP3A4 substrate	+	0.6191	61.91%
CYP2C9 substrate	-	0.7958	79.58%
CYP2D6 substrate	-	0.8648	86.48%
CYP3A4 inhibition	-	0.7127	71.27%
CYP2C9 inhibition	-	0.7344	73.44%
CYP2C19 inhibition	-	0.5833	58.33%
CYP2D6 inhibition	-	0.9438	94.38%
CYP1A2 inhibition	-	0.6220	62.20%
CYP2C8 inhibition	-	0.6208	62.08%
CYP inhibitory promiscuity	-	0.6775	67.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7128	71.28%
Carcinogenicity (trinary)	Non-required	0.6558	65.58%
Eye corrosion	+	0.4864	48.64%
Eye irritation	-	0.8819	88.19%
Skin irritation	-	0.5543	55.43%
Skin corrosion	-	0.7483	74.83%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4685	46.85%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	+	0.5461	54.61%
skin sensitisation	+	0.7330	73.30%
Respiratory toxicity	-	0.6889	68.89%
Reproductive toxicity	-	0.7667	76.67%
Mitochondrial toxicity	-	0.8375	83.75%
Nephrotoxicity	+	0.7870	78.70%
Acute Oral Toxicity (c)	III	0.6311	63.11%
Estrogen receptor binding	-	0.5680	56.80%
Androgen receptor binding	-	0.6104	61.04%
Thyroid receptor binding	+	0.5642	56.42%
Glucocorticoid receptor binding	+	0.6670	66.70%
Aromatase binding	+	0.5426	54.26%
PPAR gamma	+	0.5912	59.12%
Honey bee toxicity	-	0.6625	66.25%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.5562	55.62%
Fish aquatic toxicity	+	0.9360	93.60%

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	96.23%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.09%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.24%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.76%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.99%	94.73%
CHEMBL2581	P07339	Cathepsin D	88.92%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.95%	91.19%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.27%	89.34%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.55%	97.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.88%	95.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	80.82%	97.21%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 15725812
• LOTUS: LTS0210786
• wikiData: Q105304961