2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one

Details

• Internal ID: 863f71b2-ee78-4fbe-b556-289f7385f226
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
• IUPAC Name: 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6,7-tetrahydroxy-6-methyl-5-methylideneheptan-2-yl)-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
• SMILES (Canonical): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(=C)C(C)(CO)O)O)O)O
• SMILES (Isomeric): CC12CCC3C(=CC(=O)C4C3(CC(C(C4)O)O)C)C1(CCC2C(C)(C(CC(=C)C(C)(CO)O)O)O)O
• InChI: InChI=1S/C28H44O8/c1-15(26(4,34)14-29)10-23(33)27(5,35)22-7-9-28(36)17-11-19(30)18-12-20(31)21(32)13-24(18,2)16(17)6-8-25(22,28)3/h11,16,18,20-23,29,31-36H,1,6-10,12-14H2,2-5H3
• InChI Key: LWHQEHHVRVTYEX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₈
• Molecular Weight: 508.60 g/mol
• Exact Mass: 508.30361836 g/mol
• Topological Polar Surface Area (TPSA): 159.00 Ų
• XlogP: -0.20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

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	98.76%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.74%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.49%	85.14%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.01%	82.69%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.09%	97.09%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.06%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.03%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.61%	94.45%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	89.07%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.51%	100.00%
CHEMBL3746	P80365	11-beta-hydroxysteroid dehydrogenase 2	86.77%	94.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.74%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.71%	96.77%
CHEMBL1871	P10275	Androgen Receptor	84.68%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.21%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.99%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	83.29%	95.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.17%	100.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.39%	86.92%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.92%	95.27%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.57%	96.90%

Plants that contains it

• Chenopodium quinoa

Cross-Links

• PubChem: 162906306
• LOTUS: LTS0067764
• wikiData: Q105158290