CID 163010701

Details

• Internal ID: f1b5fadf-051a-4280-af92-6625d5ec5135
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid lactones > Withanolides and derivatives
• SMILES (Canonical): CC1CC2(C(C(C(=O)O2)C)O)OC13CCC4(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)OC1C(C(C(CO1)O)O)OC1C(C(C(O1)CO)O)O)OC1C(C(C(C(O1)C)O)O)O)O)O)O)C)C)C
• SMILES (Isomeric): C[C@H]1C[C@@]2([C@@H]([C@@H](C(=O)O2)C)O)O[C@@]13CC[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]1[C@@H]([C@H]([C@@H](CO1)O)O)O[C@@H]1[C@@H]([C@H]([C@@H](O1)CO)O)O)O[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)C)O)O)O)O)O)O)C)C)C
• InChI: InChI=1S/C63H100O32/c1-23-16-63(50(80)24(2)51(81)94-63)95-62(23)15-14-60(6)27-8-9-33-58(4,26(27)10-13-61(60,62)7)12-11-34(59(33,5)22-66)89-53-45(79)42(76)39(73)32(88-53)21-84-55-47(36(70)28(67)19-82-55)92-57-49(93-52-44(78)41(75)35(69)25(3)85-52)46(40(74)31(18-65)87-57)90-56-48(37(71)29(68)20-83-56)91-54-43(77)38(72)30(17-64)86-54/h23-25,28-50,52-57,64-80H,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+,48+,49-,50+,52+,53+,54+,55-,56+,57+,58+,59+,60-,61+,62-,63-/m0/s1
• InChI Key: XLCIAIDGRAPISZ-PCWPRONWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₂
• Molecular Weight: 1369.40 g/mol
• Exact Mass: 1368.6197710 g/mol
• Topological Polar Surface Area (TPSA): 490.00 Ų
• XlogP: -5.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.85%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.67%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.70%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.38%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.26%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.00%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.85%	97.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.84%	89.00%
CHEMBL259	P32245	Melanocortin receptor 4	88.64%	95.38%
CHEMBL1871	P10275	Androgen Receptor	88.13%	96.43%
CHEMBL1951	P21397	Monoamine oxidase A	88.05%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.48%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.56%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.44%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.22%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.27%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.41%	93.04%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.31%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.22%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.57%	95.83%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.72%	97.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.28%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.16%	91.07%

Plants that contains it

• Bellevalia paradoxa

Cross-Links

• PubChem: 163010701
• LOTUS: LTS0053589
• wikiData: Q105329880