CID 162933246

Details

• Internal ID: b957b983-f7c0-4986-ac63-88a6356e7d75
• 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)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)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/C53H84O24/c1-21-16-53(42(66)22(2)43(67)76-53)77-52(21)15-14-50(6)25-8-9-29-48(4,24(25)10-13-51(50,52)7)12-11-30(49(29,5)20-55)73-45-39(65)36(62)34(60)28(72-45)19-69-46-40(32(58)26(56)18-68-46)75-47-41(37(63)33(59)27(17-54)71-47)74-44-38(64)35(61)31(57)23(3)70-44/h21-23,26-42,44-47,54-66H,8-20H2,1-7H3/t21-,22-,23+,26+,27-,28-,29-,30+,31+,32+,33-,34-,35-,36+,37+,38-,39-,40-,41-,42+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53-/m1/s1
• InChI Key: BBOXNRHBNBEQDF-HDQUCJSWSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₄
• Molecular Weight: 1105.20 g/mol
• Exact Mass: 1104.53525354 g/mol
• Topological Polar Surface Area (TPSA): 372.00 Ų
• XlogP: -2.60

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	99.11%	91.11%
CHEMBL2581	P07339	Cathepsin D	95.76%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.16%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.88%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.87%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	92.77%	95.93%
CHEMBL1937	Q92769	Histone deacetylase 2	92.29%	94.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.21%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	91.46%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.16%	89.00%
CHEMBL1871	P10275	Androgen Receptor	89.87%	96.43%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.62%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	87.99%	95.38%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.18%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.81%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.09%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.11%	96.61%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.85%	86.92%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	83.57%	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%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.14%	97.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.06%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	80.66%	92.50%

Plants that contains it

• Scilla luciliae

Cross-Links

• PubChem: 162933246
• LOTUS: LTS0220553
• wikiData: Q104922905