[10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: 08205573-1584-4b78-8876-1a05cefdf70f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters
• IUPAC Name: [10,13-dimethyl-17-(5,5,6-trimethylheptan-2-yl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC(C)C(C)(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
• SMILES (Isomeric): CC(C)C(C)(C)CCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C
• InChI: InChI=1S/C31H54O2/c1-20(2)29(5,6)16-13-21(3)26-11-12-27-25-10-9-23-19-24(33-22(4)32)14-17-30(23,7)28(25)15-18-31(26,27)8/h20-21,23-28H,9-19H2,1-8H3
• InChI Key: JLKJOCQPKYTXIN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₄O₂
• Molecular Weight: 458.80 g/mol
• Exact Mass: 458.412380961 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 10.60
• Atomic LogP (AlogP): 8.68
• 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	+	0.9974	99.74%
Caco-2	-	0.6430	64.30%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6755	67.55%
OATP2B1 inhibitior	-	0.5723	57.23%
OATP1B1 inhibitior	+	0.8385	83.85%
OATP1B3 inhibitior	+	0.8592	85.92%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.6000	60.00%
BSEP inhibitior	+	0.7741	77.41%
P-glycoprotein inhibitior	+	0.6024	60.24%
P-glycoprotein substrate	-	0.5807	58.07%
CYP3A4 substrate	+	0.7618	76.18%
CYP2C9 substrate	-	0.7965	79.65%
CYP2D6 substrate	-	0.8507	85.07%
CYP3A4 inhibition	-	0.9181	91.81%
CYP2C9 inhibition	-	0.8615	86.15%
CYP2C19 inhibition	-	0.5913	59.13%
CYP2D6 inhibition	-	0.9644	96.44%
CYP1A2 inhibition	-	0.9469	94.69%
CYP2C8 inhibition	-	0.7212	72.12%
CYP inhibitory promiscuity	-	0.8901	89.01%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6047	60.47%
Eye corrosion	-	0.9662	96.62%
Eye irritation	-	0.8776	87.76%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.9732	97.32%
Ames mutagenesis	-	0.7570	75.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4776	47.76%
Micronuclear	-	0.8900	89.00%
Hepatotoxicity	-	0.6885	68.85%
skin sensitisation	+	0.5787	57.87%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	-	0.6500	65.00%
Nephrotoxicity	-	0.7463	74.63%
Acute Oral Toxicity (c)	III	0.8837	88.37%
Estrogen receptor binding	+	0.8090	80.90%
Androgen receptor binding	+	0.6723	67.23%
Thyroid receptor binding	+	0.5852	58.52%
Glucocorticoid receptor binding	+	0.7111	71.11%
Aromatase binding	+	0.6231	62.31%
PPAR gamma	+	0.5747	57.47%
Honey bee toxicity	-	0.6053	60.53%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9887	98.87%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	99.23%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.37%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.67%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.38%	91.11%
CHEMBL236	P41143	Delta opioid receptor	93.32%	99.35%
CHEMBL237	P41145	Kappa opioid receptor	92.96%	98.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	92.78%	85.31%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.02%	95.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.30%	82.69%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.91%	89.05%
CHEMBL233	P35372	Mu opioid receptor	89.47%	97.93%
CHEMBL2581	P07339	Cathepsin D	89.43%	98.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	89.21%	95.71%
CHEMBL284	P27487	Dipeptidyl peptidase IV	87.83%	95.69%
CHEMBL2996	Q05655	Protein kinase C delta	87.61%	97.79%
CHEMBL2094135	Q96BI3	Gamma-secretase	87.58%	98.05%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.20%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.79%	91.19%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.44%	93.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.38%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.27%	96.47%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.53%	97.50%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.46%	95.71%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.26%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.21%	94.33%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.55%	94.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	82.46%	82.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.93%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.88%	97.29%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.66%	96.77%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.37%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.19%	94.62%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.59%	96.95%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%
CHEMBL4581	P52732	Kinesin-like protein 1	80.18%	93.18%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	80.01%	91.65%

Plants that contains it

• Gynostemma pentaphyllum

Cross-Links

• PubChem: 85573950
• LOTUS: LTS0200073
• wikiData: Q105130844