24,25-dihydrowithanolide D

Details

• Internal ID: 7d2a5d01-e421-4e26-b8f4-b196d8232292
• 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,16S)-15-[(1R)-1-[(2R,4S,5R)-4,5-dimethyl-6-oxooxan-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.02,7.07,9.012,16]octadec-4-en-3-one
• SMILES (Canonical): CC1CC(OC(=O)C1C)C(C)(C2CCC3C2(CCC4C3CC5C6(C4(C(=O)C=CC6O)C)O5)C)O
• SMILES (Isomeric): C[C@H]1C[C@@H](OC(=O)[C@@H]1C)[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)C)O
• InChI: InChI=1S/C28H40O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,14-19,21-23,30,32H,6-7,10-13H2,1-5H3/t14-,15+,16-,17-,18-,19-,21-,22+,23+,25-,26-,27+,28+/m0/s1
• InChI Key: OGABYGZTMRAASL-UWCCFGPMSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₀O₆
• Molecular Weight: 472.60 g/mol
• Exact Mass: 472.28248899 g/mol
• Topological Polar Surface Area (TPSA): 96.40 Ų
• XlogP: 3.70

Synonyms

• CHEMBL517790

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	95.71%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.86%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.36%	95.56%
CHEMBL1871	P10275	Androgen Receptor	89.41%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.97%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.49%	97.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.97%	100.00%
CHEMBL2581	P07339	Cathepsin D	85.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.60%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.72%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.28%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.16%	82.69%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.78%	93.04%
CHEMBL1902	P62942	FK506-binding protein 1A	80.35%	97.05%

Plants that contains it

• Physalis philadelphica
• Withania somnifera

Cross-Links

• PubChem: 23266167
• LOTUS: LTS0080198
• wikiData: Q105191490