[10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: e8cd8231-d44e-4e59-ace8-eb4aad9ea04d
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids
• IUPAC Name: [10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• InChI: InChI=1S/C29H48O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-20,22-23,25,27H,7-18H2,1-6H3
• InChI Key: VNJBUCCXHRSVLO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₈O₂
• Molecular Weight: 428.70 g/mol
• Exact Mass: 428.365430770 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 8.60
• Atomic LogP (AlogP): 8.10
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	+	0.5284	52.84%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.6637	66.37%
OATP2B1 inhibitior	-	0.7146	71.46%
OATP1B1 inhibitior	+	0.9019	90.19%
OATP1B3 inhibitior	-	0.5698	56.98%
MATE1 inhibitior	-	0.8200	82.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.8617	86.17%
P-glycoprotein inhibitior	+	0.7141	71.41%
P-glycoprotein substrate	-	0.6100	61.00%
CYP3A4 substrate	+	0.7064	70.64%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8603	86.03%
CYP3A4 inhibition	-	0.8659	86.59%
CYP2C9 inhibition	-	0.8900	89.00%
CYP2C19 inhibition	+	0.6666	66.66%
CYP2D6 inhibition	-	0.9467	94.67%
CYP1A2 inhibition	-	0.9277	92.77%
CYP2C8 inhibition	-	0.7468	74.68%
CYP inhibitory promiscuity	-	0.6517	65.17%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9600	96.00%
Carcinogenicity (trinary)	Non-required	0.4964	49.64%
Eye corrosion	-	0.9894	98.94%
Eye irritation	-	0.8712	87.12%
Skin irritation	+	0.5372	53.72%
Skin corrosion	-	0.9829	98.29%
Ames mutagenesis	-	0.8200	82.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6717	67.17%
Micronuclear	-	0.7700	77.00%
Hepatotoxicity	-	0.5759	57.59%
skin sensitisation	+	0.6011	60.11%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.6875	68.75%
Nephrotoxicity	-	0.6712	67.12%
Acute Oral Toxicity (c)	III	0.8629	86.29%
Estrogen receptor binding	+	0.8184	81.84%
Androgen receptor binding	+	0.7068	70.68%
Thyroid receptor binding	+	0.5275	52.75%
Glucocorticoid receptor binding	+	0.8222	82.22%
Aromatase binding	+	0.5334	53.34%
PPAR gamma	+	0.6175	61.75%
Honey bee toxicity	-	0.8161	81.61%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
Fish aquatic toxicity	+	0.9970	99.70%

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	97.84%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.81%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.88%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.83%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL2581	P07339	Cathepsin D	91.62%	98.95%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.15%	82.69%
CHEMBL237	P41145	Kappa opioid receptor	89.81%	98.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.29%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.20%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.50%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.83%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.71%	100.00%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	85.55%	92.95%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.28%	91.65%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.33%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.61%	95.89%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	82.28%	89.05%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.03%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.88%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.82%	97.50%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.43%	98.33%
CHEMBL2514	O95665	Neurotensin receptor 2	81.35%	100.00%

Plants that contains it

• Dioscorea polystachya

Cross-Links

• PubChem: 634692
• LOTUS: LTS0050128
• wikiData: Q105289668