18-hydroxywithanolide D

Details

• Internal ID: ae46050a-55e8-4e04-b3f2-d9702f466935
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: (1S,2R,6S,7R,9R,11S,12S,15S,16R)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-16-(hydroxymethyl)-2-methyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)CO)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3C[C@@H]5[C@]6([C@@]4(C(=O)C=C[C@@H]6O)C)O5)CO)O)C
• InChI: InChI=1S/C28H38O7/c1-14-11-22(34-24(32)15(14)2)26(4,33)19-6-5-18-16-12-23-28(35-23)21(31)8-7-20(30)25(28,3)17(16)9-10-27(18,19)13-29/h7-8,16-19,21-23,29,31,33H,5-6,9-13H2,1-4H3/t16-,17+,18+,19-,21+,22-,23-,25+,26-,27-,28-/m1/s1
• InChI Key: RWEADYYIUOTOIX-SCDNSAQNSA-N
• Popularity: 2 references 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): 117.00 Ų
• XlogP: 1.70

Synonyms

• CHEMBL505240

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	95.47%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	95.35%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.99%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.15%	97.14%
CHEMBL2581	P07339	Cathepsin D	87.62%	98.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.05%	93.04%
CHEMBL2996	Q05655	Protein kinase C delta	86.15%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.99%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.90%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.26%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.88%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.81%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.88%	96.61%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.23%	94.50%
CHEMBL3401	O75469	Pregnane X receptor	81.66%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.29%	95.89%
CHEMBL1902	P62942	FK506-binding protein 1A	81.05%	97.05%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.44%	91.07%

Plants that contains it

• Eriolarynx lorentzii
• Physalis coztomatl
• Physalis philadelphica

Cross-Links

• PubChem: 21606687
• LOTUS: LTS0133240
• wikiData: Q104399274