Withaphysalin S

Details

• Internal ID: e9b83235-e268-4590-b174-62d21858bf59
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1R,2S,3S,5S,6R,8S,9R,12S,13R,18R,19R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-3,18,19-trihydroxy-8-methoxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-15-en-14-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C2(C3CC(C4C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C(O2)OC)O)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3C[C@@H]([C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)[C@H](O2)OC)O)C)C
• InChI: InChI=1S/C29H40O8/c1-14-11-22(36-24(33)15(14)2)27(4)19-13-18(30)23-16-12-21(32)29(34)9-6-7-20(31)26(29,3)17(16)8-10-28(19,23)25(35-5)37-27/h6-7,16-19,21-23,25,30,32,34H,8-13H2,1-5H3/t16-,17+,18+,19-,21-,22-,23-,25+,26+,27-,28+,29+/m1/s1
• InChI Key: NPXYPNIBFMPFKU-IIODSFQOSA-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): 123.00 Ų
• XlogP: 1.70

Synonyms

• AKOS040762556
• 949172-13-8

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.58%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.02%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.65%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.55%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.20%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.52%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.09%	97.14%
CHEMBL2996	Q05655	Protein kinase C delta	89.31%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.52%	99.23%
CHEMBL1871	P10275	Androgen Receptor	87.84%	96.43%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.60%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.88%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.88%	94.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.70%	90.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.31%	89.00%
CHEMBL1937	Q92769	Histone deacetylase 2	84.14%	94.75%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.53%	92.62%
CHEMBL4803	P29474	Nitric-oxide synthase, endothelial	82.80%	86.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.55%	92.94%

Plants that contains it

• Physalis minima

Cross-Links

• PubChem: 16756159
• LOTUS: LTS0063544
• wikiData: Q105104860