[17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Details

• Internal ID: e626292e-d3d8-470a-80e8-011326137a6c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [17-[1-(4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl)-1-hydroxyethyl]-1-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC(=O)C)O)C)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)OC(=O)C)O)C)C)O)C
• InChI: InChI=1S/C30H44O6/c1-16-13-26(36-27(33)17(16)2)30(6,34)24-10-9-22-21-8-7-19-14-20(35-18(3)31)15-25(32)29(19,5)23(21)11-12-28(22,24)4/h7,20-26,32,34H,8-15H2,1-6H3
• InChI Key: CYBYABMREZVKJT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₆
• Molecular Weight: 500.70 g/mol
• Exact Mass: 500.31378912 g/mol
• Topological Polar Surface Area (TPSA): 93.10 Ų
• XlogP: 4.60

Synonyms

There are no found synonyms.

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	96.23%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.00%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.86%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.71%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.70%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.37%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.87%	99.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.63%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.71%	94.45%
CHEMBL1871	P10275	Androgen Receptor	86.54%	96.43%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.51%	97.09%
CHEMBL5028	O14672	ADAM10	86.44%	97.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.40%	97.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.04%	93.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.62%	97.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.49%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	85.43%	94.75%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.06%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	84.36%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.28%	93.04%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.57%	94.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.72%	91.07%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.50%	90.08%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.52%	95.71%
CHEMBL3401	O75469	Pregnane X receptor	80.66%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	80.29%	97.79%

Plants that contains it

• Eriolarynx australis

Cross-Links

• PubChem: 163070377
• LOTUS: LTS0201784
• wikiData: Q104972237