17-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol

Details

• Internal ID: 4776851d-ca4a-4f54-97dd-cbbb8c29f1ba
• 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: 17-(2,3-dihydroxy-6-methyl-5-methylideneheptan-2-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-diol
• SMILES (Canonical): CC(C)C(=C)CC(C(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O)O
• SMILES (Isomeric): CC(C)C(=C)CC(C(C)(C1C(CC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)O)O)O
• InChI: InChI=1S/C28H46O4/c1-16(2)17(3)13-24(31)28(6,32)25-23(30)15-22-20-8-7-18-14-19(29)9-11-26(18,4)21(20)10-12-27(22,25)5/h7,16,19-25,29-32H,3,8-15H2,1-2,4-6H3
• InChI Key: ABAPYVVRZZEXPC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₆O₄
• Molecular Weight: 446.70 g/mol
• Exact Mass: 446.33960994 g/mol
• Topological Polar Surface Area (TPSA): 80.90 Ų
• XlogP: 5.40

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	99.32%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.57%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.95%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.66%	95.93%
CHEMBL1871	P10275	Androgen Receptor	91.67%	96.43%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.40%	85.31%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.08%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.33%	85.14%
CHEMBL2996	Q05655	Protein kinase C delta	87.34%	97.79%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.90%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.87%	95.89%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.10%	91.03%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.52%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.30%	93.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.89%	93.04%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.19%	97.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.11%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.88%	89.62%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	81.52%	97.29%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.37%	89.05%
CHEMBL1977	P11473	Vitamin D receptor	81.09%	99.43%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.80%	92.62%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.57%	100.00%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.15%	90.24%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 75149972
• LOTUS: LTS0070217
• wikiData: Q104908499