(2R)-2-[(1R)-1-[(5R,6R,8R,9S,10R,13S,14S,17S)-5,6-dihydroxy-13-(hydroxymethyl)-10,14-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,5-dihydropyran-6-one

Details

• Internal ID: f636cf77-6209-4e32-9cb6-e7c44573faea
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1R)-1-[(5R,6R,8R,9S,10R,13S,14S,17S)-5,6-dihydroxy-13-(hydroxymethyl)-10,14-dimethyl-1-oxo-4,6,7,8,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-4,5-dimethyl-2,5-dihydropyran-6-one
• SMILES (Canonical): CC1C(=CC(OC1=O)C(C)(C2CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)CO)C)O)C
• SMILES (Isomeric): CC1C(=C[C@@H](OC1=O)[C@@](C)([C@H]2CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)CO)C)O)C
• InChI: InChI=1S/C29H42O7/c1-16-13-23(36-24(33)17(16)2)27(5,34)20-9-11-25(3)19-14-22(32)29(35)10-6-7-21(31)26(29,4)18(19)8-12-28(20,25)15-30/h6-7,13,17-20,22-23,30,32,34-35H,8-12,14-15H2,1-5H3/t17?,18-,19+,20+,22+,23+,25-,26-,27+,28-,29-/m0/s1
• InChI Key: KARZJLOOELRXHS-AHHGGFFSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₂O₇
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.29305367 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 2.20

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	99.42%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.41%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.64%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	94.01%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.15%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.04%	96.77%
CHEMBL1871	P10275	Androgen Receptor	90.90%	96.43%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.11%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.31%	96.09%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.18%	96.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.10%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.00%	93.04%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.85%	90.93%
CHEMBL2581	P07339	Cathepsin D	84.46%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.11%	95.89%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.96%	97.14%
CHEMBL1937	Q92769	Histone deacetylase 2	82.78%	94.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.77%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.10%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.83%	99.23%

Plants that contains it

• Physalis coztomatl

Cross-Links

• PubChem: 101403752
• LOTUS: LTS0263942
• wikiData: Q105137983