Ginsenoyne M

Details

• Internal ID: fbddf12a-eab2-469d-8135-1582158e0e57
• Taxonomy: Organoheterocyclic compounds > Epoxides
• IUPAC Name: (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene
• SMILES (Canonical): CCCCCCCC1C(O1)CC#CC#CC2=CCC3CCC(=C4CC(C4CCC3(O2)C)(C)C)C
• SMILES (Isomeric): CCCCCCCC1C(O1)CC#CC#CC2=CCC3CC/C(=C\4/CC(C4CCC3(O2)C)(C)C)/C
• InChI: InChI=1S/C32H46O2/c1-6-7-8-9-12-15-29-30(33-29)16-13-10-11-14-26-20-19-25-18-17-24(2)27-23-31(3,4)28(27)21-22-32(25,5)34-26/h20,25,28-30H,6-9,12,15-19,21-23H2,1-5H3/b27-24-
• InChI Key: UZINSQVBXBQDEQ-PNHLSOANSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₆O₂
• Molecular Weight: 462.70 g/mol
• Exact Mass: 462.349780706 g/mol
• Topological Polar Surface Area (TPSA): 21.80 Ų
• XlogP: 8.20
• Atomic LogP (AlogP): 8.13
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 7

Synonyms

• CHEBI:192906
• (7Z)-14-[5-(3-heptyloxiran-2-yl)penta-1,3-diynyl]-1,5,5,8-tetramethyl-15-oxatricyclo[9.4.0.04,7]pentadeca-7,13-diene

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9924	99.24%
Caco-2	-	0.6494	64.94%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4057	40.57%
OATP2B1 inhibitior	-	0.7157	71.57%
OATP1B1 inhibitior	+	0.8694	86.94%
OATP1B3 inhibitior	+	0.9648	96.48%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	-	0.4862	48.62%
P-glycoprotein inhibitior	+	0.6607	66.07%
P-glycoprotein substrate	+	0.5968	59.68%
CYP3A4 substrate	+	0.6791	67.91%
CYP2C9 substrate	-	0.6008	60.08%
CYP2D6 substrate	-	0.7971	79.71%
CYP3A4 inhibition	-	0.5590	55.90%
CYP2C9 inhibition	-	0.5944	59.44%
CYP2C19 inhibition	-	0.5000	50.00%
CYP2D6 inhibition	-	0.8983	89.83%
CYP1A2 inhibition	-	0.5000	50.00%
CYP2C8 inhibition	+	0.7433	74.33%
CYP inhibitory promiscuity	-	0.5470	54.70%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7800	78.00%
Carcinogenicity (trinary)	Non-required	0.6246	62.46%
Eye corrosion	-	0.9734	97.34%
Eye irritation	-	0.9089	90.89%
Skin irritation	-	0.6463	64.63%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8437	84.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6683	66.83%
Micronuclear	-	0.6600	66.00%
Hepatotoxicity	+	0.5576	55.76%
skin sensitisation	+	0.5620	56.20%
Respiratory toxicity	+	0.5778	57.78%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.5500	55.00%
Nephrotoxicity	+	0.7451	74.51%
Acute Oral Toxicity (c)	III	0.6743	67.43%
Estrogen receptor binding	+	0.6910	69.10%
Androgen receptor binding	+	0.6647	66.47%
Thyroid receptor binding	+	0.5316	53.16%
Glucocorticoid receptor binding	+	0.6525	65.25%
Aromatase binding	-	0.4937	49.37%
PPAR gamma	+	0.5279	52.79%
Honey bee toxicity	-	0.8370	83.70%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	+	0.7503	75.03%
Fish aquatic toxicity	+	0.9591	95.91%

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	97.54%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.34%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	97.34%	90.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.67%	91.11%
CHEMBL1871	P10275	Androgen Receptor	93.76%	96.43%
CHEMBL3192	Q9BY41	Histone deacetylase 8	93.25%	93.99%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.57%	94.45%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	92.48%	96.42%
CHEMBL2996	Q05655	Protein kinase C delta	91.54%	97.79%
CHEMBL221	P23219	Cyclooxygenase-1	91.30%	90.17%
CHEMBL230	P35354	Cyclooxygenase-2	89.74%	89.63%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	89.17%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.10%	100.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	86.28%	93.40%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.05%	91.81%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	85.82%	82.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.73%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.61%	100.00%
CHEMBL1914	P06276	Butyrylcholinesterase	83.53%	95.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.53%	93.18%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.48%	96.61%
CHEMBL2581	P07339	Cathepsin D	83.34%	98.95%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	83.02%	92.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.97%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.88%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	82.63%	96.38%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.30%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.88%	89.62%
CHEMBL259	P32245	Melanocortin receptor 4	81.18%	95.38%
CHEMBL5255	O00206	Toll-like receptor 4	81.16%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.56%	97.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.55%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.55%	86.33%

Plants that contains it

• Panax ginseng

Cross-Links

• PubChem: 101084302
• LOTUS: LTS0186670
• wikiData: Q105282222