[17-(5-Ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

Details

• Internal ID: 2699d86b-c7ca-4cf9-8c96-21bf5b5c364c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives
• IUPAC Name: [17-(5-ethyl-6-methylheptan-2-yl)-11-hydroxy-10,13-dimethyl-6-oxo-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES (Canonical): CCC(CCC(C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C
• SMILES (Isomeric): CCC(CCC(C)C1CCC2C1(CC(C3C2=CC(=O)C4C3(CCC(C4)OC(=O)C5=CC=CC=C5)C)O)C)C(C)C
• InChI: InChI=1S/C36H52O4/c1-7-24(22(2)3)14-13-23(4)28-15-16-29-27-20-31(37)30-19-26(40-34(39)25-11-9-8-10-12-25)17-18-35(30,5)33(27)32(38)21-36(28,29)6/h8-12,20,22-24,26,28-30,32-33,38H,7,13-19,21H2,1-6H3
• InChI Key: HFJICIWUJLLENY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₂O₄
• Molecular Weight: 548.80 g/mol
• Exact Mass: 548.38656014 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 8.90
• Atomic LogP (AlogP): 8.04
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9969	99.69%
Caco-2	-	0.7808	78.08%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	+	0.5714	57.14%
Subcellular localzation	Mitochondria	0.8104	81.04%
OATP2B1 inhibitior	-	0.7195	71.95%
OATP1B1 inhibitior	+	0.8181	81.81%
OATP1B3 inhibitior	+	0.8776	87.76%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7250	72.50%
BSEP inhibitior	+	0.9753	97.53%
P-glycoprotein inhibitior	+	0.7801	78.01%
P-glycoprotein substrate	+	0.6849	68.49%
CYP3A4 substrate	+	0.7184	71.84%
CYP2C9 substrate	-	0.7791	77.91%
CYP2D6 substrate	-	0.8891	88.91%
CYP3A4 inhibition	+	0.5985	59.85%
CYP2C9 inhibition	-	0.7956	79.56%
CYP2C19 inhibition	-	0.7781	77.81%
CYP2D6 inhibition	-	0.8605	86.05%
CYP1A2 inhibition	-	0.8289	82.89%
CYP2C8 inhibition	+	0.4638	46.38%
CYP inhibitory promiscuity	-	0.6239	62.39%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6759	67.59%
Eye corrosion	-	0.9962	99.62%
Eye irritation	-	0.9413	94.13%
Skin irritation	+	0.6710	67.10%
Skin corrosion	-	0.9610	96.10%
Ames mutagenesis	-	0.8078	80.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.8351	83.51%
Micronuclear	-	0.6700	67.00%
Hepatotoxicity	-	0.5065	50.65%
skin sensitisation	-	0.7839	78.39%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	-	0.8651	86.51%
Acute Oral Toxicity (c)	III	0.7228	72.28%
Estrogen receptor binding	+	0.8320	83.20%
Androgen receptor binding	+	0.7078	70.78%
Thyroid receptor binding	+	0.5182	51.82%
Glucocorticoid receptor binding	+	0.7780	77.80%
Aromatase binding	+	0.6032	60.32%
PPAR gamma	+	0.6555	65.55%
Honey bee toxicity	-	0.7902	79.02%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.43%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.36%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.68%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	95.00%	90.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.92%	82.69%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.66%	94.62%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	92.02%	94.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.74%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.72%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.37%	91.11%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.16%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.04%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.18%	99.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.30%	97.14%
CHEMBL5028	O14672	ADAM10	83.24%	97.50%
CHEMBL340	P08684	Cytochrome P450 3A4	83.18%	91.19%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	81.05%	97.53%
CHEMBL240	Q12809	HERG	80.74%	89.76%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.64%	93.03%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.34%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.00%	89.00%

Plants that contains it

• Physalis minima

Cross-Links

• PubChem: 85840649
• LOTUS: LTS0276475
• wikiData: Q105027359