(2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,9S,10R,13S,17S)-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one

Details

• Internal ID: ff0980df-780a-4b0e-ba04-28243576c486
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1S)-1-hydroxy-1-[(4S,5S,9S,10R,13S,17S)-4,5,17-trihydroxy-10,13-dimethyl-1-oxo-4,6,7,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3=C4CCC5(C(C=CC(=O)C5(C4CCC32C)C)O)O)O)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CCC3=C4CC[C@]5([C@H](C=CC(=O)[C@@]5([C@H]4CC[C@@]32C)C)O)O)O)O)C
• InChI: InChI=1S/C28H38O7/c1-15-14-22(35-23(31)16(15)2)26(5,32)28(34)13-10-18-17-8-12-27(33)21(30)7-6-20(29)25(27,4)19(17)9-11-24(18,28)3/h6-7,19,21-22,30,32-34H,8-14H2,1-5H3/t19-,21-,22+,24-,25-,26-,27+,28-/m0/s1
• InChI Key: HEDJQUGJAAFDJP-DRABWAQDSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 0.70

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
CHEMBL204	P00734	Thrombin	95.59%	96.01%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.38%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.01%	97.25%
CHEMBL2581	P07339	Cathepsin D	90.57%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.05%	97.14%
CHEMBL1871	P10275	Androgen Receptor	89.96%	96.43%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.95%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.23%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.70%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.56%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.67%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.79%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.67%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.69%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.69%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.54%	93.03%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.49%	85.11%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.42%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.35%	100.00%
CHEMBL5028	O14672	ADAM10	80.14%	97.50%

Plants that contains it

• Physalis viscosa

Cross-Links

• PubChem: 163195107
• LOTUS: LTS0155355
• wikiData: Q105026763