[2,14-dihydroxy-10,13-dimethyl-6-oxo-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate

Details

• Internal ID: 76e9b84e-488e-43d9-bab4-acafaae5cea8
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Pentahydroxy bile acids, alcohols and derivatives
• IUPAC Name: [2,14-dihydroxy-10,13-dimethyl-6-oxo-17-(2,3,6-trihydroxy-6-methylheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-(4-hydroxyphenyl)prop-2-enoate
• InChI: InChI=1S/C36H50O9/c1-32(2,42)15-14-30(40)35(5,43)29-13-17-36(44)24-18-26(38)25-19-28(45-31(41)11-8-21-6-9-22(37)10-7-21)27(39)20-33(25,3)23(24)12-16-34(29,36)4/h6-11,18,23,25,27-30,37,39-40,42-44H,12-17,19-20H2,1-5H3
• InChI Key: CBLBSEFRUJBJBI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₉
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.34548317 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.82
• H-Bond Acceptor: 9
• H-Bond Donor: 6
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9922	99.22%
Caco-2	-	0.8333	83.33%
Blood Brain Barrier	+	0.6500	65.00%
Human oral bioavailability	-	0.8286	82.86%
Subcellular localzation	Mitochondria	0.8789	87.89%
OATP2B1 inhibitior	-	0.5735	57.35%
OATP1B1 inhibitior	+	0.8814	88.14%
OATP1B3 inhibitior	-	0.3673	36.73%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9895	98.95%
P-glycoprotein inhibitior	+	0.7079	70.79%
P-glycoprotein substrate	+	0.7136	71.36%
CYP3A4 substrate	+	0.7392	73.92%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8949	89.49%
CYP3A4 inhibition	-	0.7178	71.78%
CYP2C9 inhibition	-	0.7129	71.29%
CYP2C19 inhibition	-	0.6514	65.14%
CYP2D6 inhibition	-	0.9227	92.27%
CYP1A2 inhibition	-	0.6864	68.64%
CYP2C8 inhibition	+	0.7428	74.28%
CYP inhibitory promiscuity	-	0.8351	83.51%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6697	66.97%
Eye corrosion	-	0.9949	99.49%
Eye irritation	-	0.9271	92.71%
Skin irritation	+	0.5298	52.98%
Skin corrosion	-	0.9470	94.70%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8285	82.85%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6112	61.12%
skin sensitisation	-	0.8106	81.06%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.8580	85.80%
Acute Oral Toxicity (c)	III	0.3918	39.18%
Estrogen receptor binding	+	0.7624	76.24%
Androgen receptor binding	+	0.7833	78.33%
Thyroid receptor binding	+	0.5653	56.53%
Glucocorticoid receptor binding	+	0.8044	80.44%
Aromatase binding	+	0.6594	65.94%
PPAR gamma	+	0.7125	71.25%
Honey bee toxicity	-	0.7378	73.78%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5300	53.00%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.64%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.72%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.28%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.19%	95.56%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.10%	94.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.86%	85.14%
CHEMBL206	P03372	Estrogen receptor alpha	94.53%	97.64%
CHEMBL2581	P07339	Cathepsin D	94.19%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.45%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.22%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.94%	97.25%
CHEMBL3922	P50579	Methionine aminopeptidase 2	91.04%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.87%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	90.10%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.90%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.79%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.93%	95.89%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.56%	93.99%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	87.31%	94.78%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.96%	85.31%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.96%	97.53%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	86.06%	100.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.87%	97.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.53%	94.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	85.17%	85.00%
CHEMBL4040	P28482	MAP kinase ERK2	84.75%	83.82%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.59%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.30%	96.00%
CHEMBL2996	Q05655	Protein kinase C delta	84.19%	97.79%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.85%	97.14%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	81.16%	94.97%

Plants that contains it

• Lepidothamnus intermedius

Cross-Links

• PubChem: 72626995
• LOTUS: LTS0142748
• wikiData: Q104952476