[3,4,5-Trihydroxy-10-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate

Details

• Internal ID: 171651b4-eed3-479f-b415-216d2b4966c7
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [3,4,5-trihydroxy-10-[4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-4a-yl]methyl acetate
• SMILES (Canonical): CC(=O)OCC12C(CC(C(C1O)O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): CC(=O)OCC12C(CC(C(C1O)O)(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C
• InChI: InChI=1S/C55H90O25/c1-22(58)74-21-55-24(15-50(2,3)44(70)45(55)71)23-9-10-30-52(6)13-12-32(51(4,5)29(52)11-14-53(30,7)54(23,8)16-31(55)60)78-49-43(80-48-40(68)37(65)35(63)27(18-57)76-48)41(69)42(79-47-39(67)36(64)34(62)26(17-56)75-47)28(77-49)20-73-46-38(66)33(61)25(59)19-72-46/h9,24-49,56-57,59-71H,10-21H2,1-8H3
• InChI Key: BWSBAXVGGJGGHX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₅
• Molecular Weight: 1151.30 g/mol
• Exact Mass: 1150.57711835 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -2.20

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.06%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.77%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.70%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.84%	96.77%
CHEMBL226	P30542	Adenosine A1 receptor	92.45%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.35%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.17%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	85.80%	100.00%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.75%	91.65%
CHEMBL2581	P07339	Cathepsin D	85.47%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.17%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.12%	96.61%
CHEMBL5028	O14672	ADAM10	84.96%	97.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.41%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.01%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.95%	96.21%
CHEMBL5255	O00206	Toll-like receptor 4	83.85%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.25%	86.33%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.16%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.13%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.60%	95.56%

Plants that contains it

• Hydrocotyle sibthorpioides

Cross-Links

• PubChem: 74338472
• LOTUS: LTS0195848
• wikiData: Q104947593