[(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-2,16,17-trihydroxy-7,11-dimethyl-6-[(1R)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate

Details

• Internal ID: f1c5042b-2fb2-4a7f-b10b-3785c2a7a8f2
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• IUPAC Name: [(1R,2S,3S,4S,6R,7S,10S,11R,16R,17R)-2,16,17-trihydroxy-7,11-dimethyl-6-[(1R)-1-[(2R)-5-methyl-6-oxo-4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-2,3-dihydropyran-2-yl]ethyl]-12-oxo-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadec-13-en-3-yl] acetate
• SMILES (Canonical): CC1=C(CC(OC1=O)C(C)C23C(O2)C(C4(C3(CCC5C4CC(C6(C5(C(=O)C=CC6)C)O)O)C)O)OC(=O)C)COC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1=C(C[C@@H](OC1=O)[C@@H](C)[C@@]23[C@@H](O2)[C@@H]([C@]4([C@@]3(CC[C@H]5[C@H]4C[C@H]([C@@]6([C@@]5(C(=O)C=CC6)C)O)O)C)O)OC(=O)C)CO[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O
• InChI: InChI=1S/C36H50O15/c1-15-18(14-47-31-27(43)26(42)25(41)22(13-37)50-31)11-21(49-30(15)44)16(2)36-29(51-36)28(48-17(3)38)35(46)20-12-24(40)34(45)9-6-7-23(39)33(34,5)19(20)8-10-32(35,36)4/h6-7,16,19-22,24-29,31,37,40-43,45-46H,8-14H2,1-5H3/t16-,19+,20-,21-,22-,24-,25-,26+,27-,28+,29+,31-,32+,33+,34+,35-,36+/m1/s1
• InChI Key: LBNOIKRBLYMNFW-XPQZGYLJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₅₀O₁₅
• Molecular Weight: 722.80 g/mol
• Exact Mass: 722.31497088 g/mol
• Topological Polar Surface Area (TPSA): 242.00 Ų
• XlogP: -1.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.65%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.12%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL2996	Q05655	Protein kinase C delta	94.68%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.46%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.71%	97.25%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.46%	97.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.38%	96.61%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	91.21%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.50%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.41%	95.56%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.59%	96.47%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.47%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.85%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.79%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.67%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.06%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.02%	95.93%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.47%	93.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.53%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.41%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.95%	96.00%
CHEMBL2581	P07339	Cathepsin D	83.03%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.14%	97.36%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	82.13%	93.04%
CHEMBL340	P08684	Cytochrome P450 3A4	81.34%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.67%	90.08%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.53%	98.75%
CHEMBL3401	O75469	Pregnane X receptor	80.22%	94.73%

Plants that contains it

• Physalis angulata

Cross-Links

• PubChem: 10101401
• LOTUS: LTS0112893
• wikiData: Q105149487