(1S,2R,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione

Details

• Internal ID: 759af964-d793-465c-ac05-d6a51f11181e
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2R,7S,9R,11R,12R,15S,16S)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-12,15-dihydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-ene-3,6-dione
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC5C6(C4(C(=O)C=CC6=O)C)O5)C)O)O)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=CC6=O)C)O5)C)O)O)O)C
• InChI: InChI=1S/C28H36O8/c1-14-12-20(35-22(31)15(14)2)25(5,32)27(34)11-10-26(33)17-13-21-28(36-21)19(30)7-6-18(29)24(28,4)16(17)8-9-23(26,27)3/h6-7,16-17,20-21,32-34H,8-13H2,1-5H3/t16-,17+,20+,21+,23-,24-,25-,26+,27-,28+/m0/s1
• InChI Key: DHNMHYCYRGRLRY-WRBJHVENSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₆O₈
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24101810 g/mol
• Topological Polar Surface Area (TPSA): 134.00 Ų
• XlogP: 1.00

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	99.01%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.05%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.81%	95.56%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	92.11%	93.04%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.66%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.57%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.30%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.28%	99.23%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.19%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.13%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.00%	86.33%
CHEMBL1871	P10275	Androgen Receptor	86.82%	96.43%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.69%	93.56%
CHEMBL230	P35354	Cyclooxygenase-2	86.11%	89.63%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.66%	95.89%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.32%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	82.88%	93.03%
CHEMBL259	P32245	Melanocortin receptor 4	82.00%	95.38%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.83%	91.03%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.41%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.30%	82.69%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 101293640
• LOTUS: LTS0272512
• wikiData: Q104980442