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

Details

• Internal ID: c35586ae-2788-48d7-97ea-80f2f05ea01c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(4S,8S,9S,10R,13S,14S,16R,17S)-17-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,17-dihydroxy-10,13-dimethyl-1-oxo-7,8,9,11,12,14,15,16-octahydro-4H-cyclopenta[a]phenanthren-16-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C2(C(CC3C2(CCC4C3CC=C5C4(C(=O)C=CC5O)C)C)OC(=O)C)O)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@]2([C@@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(C(=O)C=C[C@@H]5O)C)C)OC(=O)C)O)C
• InChI: InChI=1S/C30H40O7/c1-15-13-24(37-27(34)16(15)2)17(3)30(35)26(36-18(4)31)14-22-19-7-8-21-23(32)9-10-25(33)29(21,6)20(19)11-12-28(22,30)5/h8-10,17,19-20,22-24,26,32,35H,7,11-14H2,1-6H3/t17-,19-,20+,22+,23+,24-,26-,28+,29-,30-/m1/s1
• InChI Key: DLDCHBLNDGUSRN-TXZDMUQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₇
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.27740361 g/mol
• Topological Polar Surface Area (TPSA): 110.00 Ų
• XlogP: 3.20

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
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.89%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.98%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.07%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.78%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.09%	91.11%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	89.75%	97.14%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	87.88%	91.07%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.74%	97.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.72%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.62%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.13%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.95%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	85.15%	82.69%
CHEMBL1914	P06276	Butyrylcholinesterase	84.94%	95.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.51%	99.23%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.40%	93.03%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.32%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.80%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.77%	93.04%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.48%	96.95%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.03%	95.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.62%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	81.41%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.80%	90.08%
CHEMBL299	P17252	Protein kinase C alpha	80.04%	98.03%

Plants that contains it

• Athenaea fasciculata

Cross-Links

• PubChem: 102262596
• LOTUS: LTS0206288
• wikiData: Q104984178