Physapruin A

Details

• Internal ID: 227aa006-343b-4b65-bff9-d068436818c4
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (2R)-2-[(1S)-1-hydroxy-1-[(4S,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2(CCC3(C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)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]3CC=C5[C@@]4(C(=O)C=C[C@@H]5O)C)C)O)O)O)C
• InChI: InChI=1S/C28H38O7/c1-15-14-22(35-23(31)16(15)2)26(5,32)28(34)13-12-27(33)18-6-7-19-20(29)8-9-21(30)25(19,4)17(18)10-11-24(27,28)3/h7-9,17-18,20,22,29,32-34H,6,10-14H2,1-5H3/t17-,18+,20-,22+,24-,25+,26-,27+,28-/m0/s1
• InChI Key: WDHSBASYULCSAT-INQWNKEXSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₈O₇
• Molecular Weight: 486.60 g/mol
• Exact Mass: 486.26175355 g/mol
• Topological Polar Surface Area (TPSA): 124.00 Ų
• XlogP: 1.30

Synonyms

• 155178-03-3
• (2R)-2-[(1S)-1-hydroxy-1-[(4S,8R,9S,10R,13S,14R,17S)-4,14,17-trihydroxy-10,13-dimethyl-1-oxo-4,7,8,9,11,12,15,16-octahydrocyclopenta[a]phenanthren-17-yl]ethyl]-4,5-dimethyl-2,3-dihydropyran-6-one
• CHEMBL4208456
• HY-N8870
• AKOS040762192
• CS-0149278

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	99.20%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.80%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.12%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.07%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.64%	97.14%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.78%	93.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.93%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.77%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.33%	93.04%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.17%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.24%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.88%	99.23%
CHEMBL1871	P10275	Androgen Receptor	82.28%	96.43%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.61%	96.09%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	81.60%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.10%	97.09%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.42%	100.00%

Plants that contains it

• Physalis peruviana
• Physalis viscosa

Cross-Links

• PubChem: 21607598
• LOTUS: LTS0100108
• wikiData: Q105302372