Withaphysalin M

Details

• Internal ID: d798d9b7-413e-4abd-a35b-045c804a9c53
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1R,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C2(C3CCC4C3(CCC5C4CC6C7(C5(C(=O)C=CC7O)C)O6)C(=O)O2)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@]2([C@H]3CC[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=C[C@@H]7O)C)O6)C(=O)O2)C)C
• InChI: InChI=1S/C28H34O7/c1-13-11-21(33-23(31)14(13)2)26(4)18-6-5-17-15-12-22-28(34-22)20(30)8-7-19(29)25(28,3)16(15)9-10-27(17,18)24(32)35-26/h7-8,15-18,20-22,30H,5-6,9-12H2,1-4H3/t15-,16+,17+,18-,20+,21-,22-,25+,26-,27-,28-/m1/s1
• InChI Key: GUTRJAVJYHGRQZ-BGDMQGTOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₄O₇
• Molecular Weight: 482.60 g/mol
• Exact Mass: 482.23045342 g/mol
• Topological Polar Surface Area (TPSA): 102.00 Ų
• XlogP: 2.40

Synonyms

• CHEMBL450392
• (1R,2S,5S,6R,9R,12S,13R,17S,18R,20R)-6-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-17-hydroxy-6,13-dimethyl-7,19-dioxahexacyclo[10.9.0.02,9.05,9.013,18.018,20]henicos-15-ene-8,14-dione

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.23%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.97%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.94%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.92%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.78%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.66%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	84.06%	90.93%
CHEMBL2581	P07339	Cathepsin D	83.46%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.27%	94.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.34%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.68%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.35%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

• Salvia ballotiflora

Cross-Links

• PubChem: 10096775
• LOTUS: LTS0215473
• wikiData: Q103813451