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

Details

• Internal ID: c876bd47-18e1-4365-b546-408fa026f90f
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(5R,6R,8R,9S,10R,13R,14R,15S)-5,6,14-trihydroxy-17-[(1S)-1-[(2S,3S)-3-hydroxy-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10,13-dimethyl-1-oxo-4,6,7,8,9,11,12,15-octahydrocyclopenta[a]phenanthren-15-yl] acetate
• SMILES (Canonical): CC1=C(C(=O)OC(C1O)C(C)C2=CC(C3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)C
• SMILES (Isomeric): CC1=C(C(=O)O[C@H]([C@H]1O)[C@@H](C)C2=C[C@@H]([C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)C)O)OC(=O)C)C
• InChI: InChI=1S/C30H40O9/c1-14-15(2)26(35)39-25(24(14)34)16(3)19-13-23(38-17(4)31)30(37)20-12-22(33)29(36)10-7-8-21(32)28(29,6)18(20)9-11-27(19,30)5/h7-8,13,16,18,20,22-25,33-34,36-37H,9-12H2,1-6H3/t16-,18-,20+,22+,23-,24-,25-,27+,28-,29-,30-/m0/s1
• InChI Key: FDWCLDRQHDRCTO-ARYGQEGUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₀O₉
• Molecular Weight: 544.60 g/mol
• Exact Mass: 544.26723285 g/mol
• Topological Polar Surface Area (TPSA): 151.00 Ų
• XlogP: 0.80

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.53%	97.25%
CHEMBL2581	P07339	Cathepsin D	93.34%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.76%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.47%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.42%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.39%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.81%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.60%	85.14%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	88.55%	97.14%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.73%	92.88%
CHEMBL2996	Q05655	Protein kinase C delta	87.66%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.26%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.12%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.55%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.45%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.35%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.33%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.21%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.10%	95.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.69%	96.61%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.57%	93.04%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.73%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.49%	93.56%

Plants that contains it

• Physalis angulata

Cross-Links

• PubChem: 16082068
• LOTUS: LTS0090816
• wikiData: Q104993824