CID 162857538

Details

• Internal ID: f3f6661d-d0f4-4c64-ac42-a8a89dee5235
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• SMILES (Canonical): CC1CC2(CC(C3(O2)CCC4(C3(CCC5=C4CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)OC9C(C(C(C(O9)CO)O)OC2C(C(C(C(O2)CO)O)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
• SMILES (Isomeric): C[C@@H]1C[C@]2(C[C@H]([C@@]3(O2)CC[C@@]4([C@@]3(CCC5=C4CC[C@@H]6[C@@]5(CC[C@@H]([C@]6(C)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)CO)O)O)O)O[C@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)C)O)O)O)O)O)O)C)C)C)C)OC1=O
• InChI: InChI=1S/C59H94O28/c1-23-16-58(86-48(23)75)17-24(2)59(87-58)15-14-56(6)27-8-9-32-54(4,26(27)10-13-57(56,59)7)12-11-33(55(32,5)22-62)82-50-43(73)41(71)37(67)31(81-50)21-77-52-46(35(65)28(63)20-76-52)84-53-47(85-49-42(72)39(69)34(64)25(3)78-49)45(38(68)30(19-61)80-53)83-51-44(74)40(70)36(66)29(18-60)79-51/h23-25,28-47,49-53,60-74H,8-22H2,1-7H3/t23-,24-,25+,28+,29-,30-,31-,32-,33+,34+,35+,36+,37-,38-,39-,40+,41+,42-,43-,44-,45+,46-,47-,49+,50+,51+,52+,53+,54-,55-,56+,57+,58+,59+/m1/s1
• InChI Key: CMHXUBSOBRQNSP-OBQVJISLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₉₄O₂₈
• Molecular Weight: 1251.40 g/mol
• Exact Mass: 1250.59316234 g/mol
• Topological Polar Surface Area (TPSA): 431.00 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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.18%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	95.24%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.20%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.17%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.04%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.75%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.33%	86.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.27%	91.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.25%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.59%	100.00%
CHEMBL1937	Q92769	Histone deacetylase 2	87.96%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.67%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.46%	96.61%
CHEMBL259	P32245	Melanocortin receptor 4	87.38%	95.38%
CHEMBL1871	P10275	Androgen Receptor	87.04%	96.43%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.24%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	86.05%	91.49%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.02%	92.88%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.95%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	83.40%	92.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.26%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.04%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.73%	96.00%
CHEMBL1902	P62942	FK506-binding protein 1A	81.56%	97.05%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.80%	86.92%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 162857538
• LOTUS: LTS0233505
• wikiData: Q104964587