[(1S,2R,7S,9R,11R,12S,13S,14S,16R,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-13-yl] acetate

Details

• Internal ID: 04a4a24e-27fc-4b48-bbf9-d163dd204c77
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1S,2R,7S,9R,11R,12S,13S,14S,16R,17S)-16-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-12-hydroxy-2,17-dimethyl-3-oxo-8,15-dioxahexacyclo[9.8.0.02,7.07,9.012,17.014,16]nonadec-4-en-13-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1)C(C)C23C(O2)C(C4(C3(CCC5C4CC6C7(C5(C(=O)C=CC7)C)O6)C)O)OC(=O)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H](C1)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@@H]6[C@]7([C@@]5(C(=O)C=CC7)C)O6)C)O)OC(=O)C)C
• InChI: InChI=1S/C30H38O8/c1-14-12-20(36-25(33)15(14)2)16(3)30-24(38-30)23(35-17(4)31)29(34)19-13-22-28(37-22)10-7-8-21(32)27(28,6)18(19)9-11-26(29,30)5/h7-8,16,18-20,22-24,34H,9-13H2,1-6H3/t16-,18+,19-,20-,22-,23+,24+,26+,27+,28-,29-,30+/m1/s1
• InChI Key: OZZNUJSEIHDCFJ-UXNBTRKISA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₃₈O₈
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.25666817 g/mol
• Topological Polar Surface Area (TPSA): 115.00 Ų
• XlogP: 2.60

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	98.36%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.34%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.84%	97.25%
CHEMBL2996	Q05655	Protein kinase C delta	94.75%	97.79%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.73%	96.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.81%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.85%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.19%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.06%	94.45%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.73%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	88.54%	91.19%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	87.99%	93.04%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.47%	95.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.71%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.10%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.07%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.78%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	84.65%	94.75%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.35%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.97%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.07%	93.03%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.89%	91.07%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.37%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.92%	89.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.65%	87.67%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	81.07%	94.80%

Plants that contains it

• Physalis angulata

Cross-Links

• PubChem: 101273381
• LOTUS: LTS0079241
• wikiData: Q105204282