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

Details

• Internal ID: 5ca7b768-26e0-4903-be42-7a9bd6030eda
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2S,5S,6S,7R,9R,15S,16R)-15-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6,15-dihydroxy-5-methoxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-11-en-3-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3=C4CC5C6(O5)C(C(CC(=O)C6(C4CCC32C)C)OC)O)O)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@@]2(CCC3=C4C[C@@H]5[C@]6(O5)[C@H]([C@H](CC(=O)[C@]6([C@H]4CC[C@]32C)C)OC)O)O)O)C
• InChI: InChI=1S/C29H40O8/c1-14-11-21(36-24(32)15(14)2)27(5,33)28(34)10-8-17-16-12-22-29(37-22)23(31)19(35-6)13-20(30)26(29,4)18(16)7-9-25(17,28)3/h18-19,21-23,31,33-34H,7-13H2,1-6H3/t18-,19-,21+,22+,23-,25+,26+,27-,28-,29-/m0/s1
• InChI Key: MMLYMHIYQXEBTR-QRVCPTAHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₄₀O₈
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.27231823 g/mol
• Topological Polar Surface Area (TPSA): 126.00 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
CHEMBL204	P00734	Thrombin	99.39%	96.01%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.80%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.93%	99.23%
CHEMBL1902	P62942	FK506-binding protein 1A	92.93%	97.05%
CHEMBL230	P35354	Cyclooxygenase-2	92.19%	89.63%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.05%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.54%	97.14%
CHEMBL1871	P10275	Androgen Receptor	89.19%	96.43%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.93%	92.94%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.83%	94.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	87.84%	97.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.52%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.29%	97.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.80%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.66%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	85.25%	94.73%
CHEMBL1937	Q92769	Histone deacetylase 2	85.23%	94.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	84.21%	92.68%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.90%	92.62%
CHEMBL2581	P07339	Cathepsin D	83.26%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.71%	91.07%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.25%	100.00%
CHEMBL1907	P15144	Aminopeptidase N	81.40%	93.31%
CHEMBL259	P32245	Melanocortin receptor 4	81.29%	95.38%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.46%	93.04%

Plants that contains it

• Physalis minima

Cross-Links

• PubChem: 163195260
• LOTUS: LTS0259475
• wikiData: Q105167876