[(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] decanoate

Details

• Internal ID: 7b588228-ae39-420b-9646-ba9d07b11473
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives
• IUPAC Name: [(2S,3S,6R)-2-hydroxy-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptyl] decanoate
• InChI: InChI=1S/C38H68O6/c1-7-8-9-10-11-12-13-14-34(41)44-25-37(6,42)27(3)16-15-26(2)30-17-18-31-29-23-33(40)38(43)24-28(39)19-22-36(38,5)32(29)20-21-35(30,31)4/h26-33,39-40,42-43H,7-25H2,1-6H3/t26-,27+,28+,29+,30-,31+,32+,33-,35-,36-,37-,38+/m1/s1
• InChI Key: JLFRIOJUMJHQAO-GZWNRPHDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₈O₆
• Molecular Weight: 620.90 g/mol
• Exact Mass: 620.50158988 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 9.20
• Atomic LogP (AlogP): 7.58
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 15

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9577	95.77%
Caco-2	-	0.8083	80.83%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.7413	74.13%
OATP2B1 inhibitior	-	0.5611	56.11%
OATP1B1 inhibitior	+	0.8042	80.42%
OATP1B3 inhibitior	+	0.9183	91.83%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9292	92.92%
BSEP inhibitior	+	0.7857	78.57%
P-glycoprotein inhibitior	+	0.6338	63.38%
P-glycoprotein substrate	+	0.6702	67.02%
CYP3A4 substrate	+	0.7701	77.01%
CYP2C9 substrate	-	0.8214	82.14%
CYP2D6 substrate	-	0.8538	85.38%
CYP3A4 inhibition	-	0.8637	86.37%
CYP2C9 inhibition	-	0.8379	83.79%
CYP2C19 inhibition	-	0.8434	84.34%
CYP2D6 inhibition	-	0.9556	95.56%
CYP1A2 inhibition	-	0.8203	82.03%
CYP2C8 inhibition	+	0.6317	63.17%
CYP inhibitory promiscuity	-	0.9304	93.04%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.7152	71.52%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9078	90.78%
Skin irritation	+	0.5222	52.22%
Skin corrosion	-	0.9532	95.32%
Ames mutagenesis	-	0.7037	70.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.4075	40.75%
Micronuclear	-	0.8800	88.00%
Hepatotoxicity	-	0.6297	62.97%
skin sensitisation	-	0.9016	90.16%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.8872	88.72%
Acute Oral Toxicity (c)	III	0.4536	45.36%
Estrogen receptor binding	+	0.7202	72.02%
Androgen receptor binding	+	0.7950	79.50%
Thyroid receptor binding	-	0.6063	60.63%
Glucocorticoid receptor binding	+	0.5647	56.47%
Aromatase binding	+	0.5709	57.09%
PPAR gamma	+	0.5789	57.89%
Honey bee toxicity	-	0.7303	73.03%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	+	0.7528	75.28%
Fish aquatic toxicity	+	0.9821	98.21%

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	99.79%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.52%	96.09%
CHEMBL299	P17252	Protein kinase C alpha	98.28%	98.03%
CHEMBL2996	Q05655	Protein kinase C delta	97.98%	97.79%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	97.40%	85.94%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.65%	97.29%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	96.59%	92.86%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.06%	94.45%
CHEMBL2179	P04062	Beta-glucocerebrosidase	96.00%	85.31%
CHEMBL2581	P07339	Cathepsin D	95.48%	98.95%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.31%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.20%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	94.06%	82.69%
CHEMBL218	P21554	Cannabinoid CB1 receptor	93.26%	96.61%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	93.04%	100.00%
CHEMBL1871	P10275	Androgen Receptor	92.93%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.94%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.93%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	91.20%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.76%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.71%	89.05%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	90.62%	96.95%
CHEMBL236	P41143	Delta opioid receptor	90.49%	99.35%
CHEMBL240	Q12809	HERG	90.02%	89.76%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.53%	95.71%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.36%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.92%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	88.05%	91.19%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	87.81%	96.47%
CHEMBL2007625	O75874	Isocitrate dehydrogenase [NADP] cytoplasmic	87.48%	99.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.31%	89.34%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	86.77%	82.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.88%	96.77%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	85.83%	96.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.22%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	84.83%	95.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.65%	90.71%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.84%	97.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.74%	95.50%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.66%	96.25%
CHEMBL3437	Q16853	Amine oxidase, copper containing	83.56%	94.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.53%	96.38%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.43%	97.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	82.92%	91.81%
CHEMBL2514	O95665	Neurotensin receptor 2	82.92%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.82%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.78%	94.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.63%	96.90%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.43%	95.00%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.06%	92.88%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.66%	91.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.49%	93.00%
CHEMBL3045	P05771	Protein kinase C beta	81.30%	97.63%
CHEMBL4302	P08183	P-glycoprotein 1	81.03%	92.98%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.55%	95.89%
CHEMBL1907	P15144	Aminopeptidase N	80.54%	93.31%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.14%	94.78%
CHEMBL238	Q01959	Dopamine transporter	80.10%	95.88%
CHEMBL230	P35354	Cyclooxygenase-2	80.09%	89.63%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162869907
• LOTUS: LTS0244910
• wikiData: Q105242348