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

Details

• Internal ID: a23ce42c-3655-4cca-a6d6-e145e64cb350
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,3R,8S,9S,10R,13S,14S,17R)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-1-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2CCC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC(=O)C)C)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4([C@H](C[C@@H](C5)O)OC(=O)C)C)C)C
• InChI: InChI=1S/C30H44O5/c1-16-13-26(35-28(33)17(16)2)18(3)23-9-10-24-22-8-7-20-14-21(32)15-27(34-19(4)31)30(20,6)25(22)11-12-29(23,24)5/h7,18,21-27,32H,8-15H2,1-6H3/t18-,21+,22-,23+,24-,25-,26+,27-,29+,30-/m0/s1
• InChI Key: YROWEILPQZMTTI-QWHINNLFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₄O₅
• Molecular Weight: 484.70 g/mol
• Exact Mass: 484.31887450 g/mol
• Topological Polar Surface Area (TPSA): 72.80 Ų
• XlogP: 6.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.72%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.90%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.26%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.31%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.24%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.84%	97.09%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	88.80%	93.04%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.19%	97.25%
CHEMBL2581	P07339	Cathepsin D	86.70%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	86.12%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.51%	99.23%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.48%	93.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.90%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	84.57%	85.14%
CHEMBL5028	O14672	ADAM10	84.16%	97.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.08%	96.95%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.72%	90.08%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.13%	91.07%
CHEMBL340	P08684	Cytochrome P450 3A4	80.36%	91.19%

Plants that contains it

• Eriolarynx australis

Cross-Links

• PubChem: 15725469
• LOTUS: LTS0072431
• wikiData: Q105352944