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

Details

• Internal ID: 6cd65b54-2439-4f35-8fb1-be3edb7acf43
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(5R,6R,8R,9S,10R,13R,14R,17S)-5,6,14,17-tetrahydroxy-17-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
• SMILES (Canonical): CC1=C(CC(OC1=O)C(C)(C2(CCC3(C2(CCC4C3CC(C5(C4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)O)CO
• SMILES (Isomeric): CC1=C(C[C@@H](OC1=O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)O)CO
• InChI: InChI=1S/C30H42O11/c1-16-18(14-31)12-23(41-24(16)35)26(4,36)30(39)11-10-28(37)20-13-22(34)29(38)8-5-6-21(33)25(29,3)19(20)7-9-27(28,30)15-40-17(2)32/h5-6,19-20,22-23,31,34,36-39H,7-15H2,1-4H3/t19-,20+,22+,23+,25-,26-,27+,28+,29-,30+/m0/s1
• InChI Key: CDVYESFDLOEWEP-SRPSTUDXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₂O₁₁
• Molecular Weight: 578.60 g/mol
• Exact Mass: 578.27271215 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -1.10

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	99.47%	97.25%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.44%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.67%	91.11%
CHEMBL230	P35354	Cyclooxygenase-2	95.52%	89.63%
CHEMBL2581	P07339	Cathepsin D	93.73%	98.95%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.39%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.28%	97.09%
CHEMBL2996	Q05655	Protein kinase C delta	91.83%	97.79%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.61%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.74%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.58%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.13%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.11%	96.09%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	88.40%	82.69%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.16%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	86.90%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.59%	92.62%
CHEMBL5028	O14672	ADAM10	85.24%	97.50%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	85.07%	90.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.42%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.54%	93.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.54%	90.08%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	80.39%	96.39%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.16%	93.04%

Plants that contains it

• Physalis peruviana

Cross-Links

• PubChem: 162986313
• LOTUS: LTS0262739
• wikiData: Q104955246