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

Details

• Internal ID: b1acd255-9b1c-4944-b293-73a8b2c048ce
• 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: [3,6-dihydroxy-6-methyl-2-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-2-yl] benzoate
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)OC(=O)C5=CC=CC=C5)O
• SMILES (Isomeric): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CCC(C)(C)O)O)OC(=O)C5=CC=CC=C5)O
• InChI: InChI=1S/C34H48O8/c1-30(2,40)14-13-28(38)33(5,42-29(39)20-9-7-6-8-10-20)27-12-16-34(41)22-17-24(35)23-18-25(36)26(37)19-31(23,3)21(22)11-15-32(27,34)4/h6-10,17,21,23,25-28,36-38,40-41H,11-16,18-19H2,1-5H3
• InChI Key: MVLGAWKWMMILCK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₈O₈
• Molecular Weight: 584.70 g/mol
• Exact Mass: 584.33491849 g/mol
• Topological Polar Surface Area (TPSA): 145.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 3.72
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9895	98.95%
Caco-2	-	0.7920	79.20%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8743	87.43%
OATP2B1 inhibitior	-	0.7149	71.49%
OATP1B1 inhibitior	+	0.8951	89.51%
OATP1B3 inhibitior	-	0.3558	35.58%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8532	85.32%
BSEP inhibitior	+	0.9304	93.04%
P-glycoprotein inhibitior	+	0.6673	66.73%
P-glycoprotein substrate	+	0.6647	66.47%
CYP3A4 substrate	+	0.7121	71.21%
CYP2C9 substrate	-	0.8037	80.37%
CYP2D6 substrate	-	0.8964	89.64%
CYP3A4 inhibition	-	0.6109	61.09%
CYP2C9 inhibition	-	0.7416	74.16%
CYP2C19 inhibition	-	0.7392	73.92%
CYP2D6 inhibition	-	0.9220	92.20%
CYP1A2 inhibition	-	0.7855	78.55%
CYP2C8 inhibition	+	0.6662	66.62%
CYP inhibitory promiscuity	-	0.8523	85.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6992	69.92%
Eye corrosion	-	0.9953	99.53%
Eye irritation	-	0.9359	93.59%
Skin irritation	+	0.5897	58.97%
Skin corrosion	-	0.9521	95.21%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7741	77.41%
Micronuclear	-	0.7100	71.00%
Hepatotoxicity	-	0.6286	62.86%
skin sensitisation	-	0.8027	80.27%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.8829	88.29%
Acute Oral Toxicity (c)	III	0.4108	41.08%
Estrogen receptor binding	+	0.7780	77.80%
Androgen receptor binding	+	0.7606	76.06%
Thyroid receptor binding	+	0.5945	59.45%
Glucocorticoid receptor binding	+	0.7809	78.09%
Aromatase binding	+	0.6843	68.43%
PPAR gamma	+	0.5759	57.59%
Honey bee toxicity	-	0.8191	81.91%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	98.25%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	97.73%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.83%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.77%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.18%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.10%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.68%	95.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.22%	82.69%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	91.02%	94.23%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.73%	97.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.64%	95.89%
CHEMBL2179	P04062	Beta-glucocerebrosidase	89.52%	85.31%
CHEMBL3192	Q9BY41	Histone deacetylase 8	86.17%	93.99%
CHEMBL5028	O14672	ADAM10	85.74%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.18%	91.07%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	85.09%	92.67%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.03%	94.62%
CHEMBL1902	P62942	FK506-binding protein 1A	82.87%	97.05%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.73%	99.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.67%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	80.10%	94.78%

Plants that contains it

• Silene tatarica

Cross-Links

• PubChem: 13939867
• LOTUS: LTS0135858
• wikiData: Q105173125