6-[[10-Acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid

Details

• Internal ID: 9911d98d-a6f2-4f6d-a735-bc59e2ee3aa4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[10-acetyloxy-9-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-8-(2-methylbut-2-enoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-hydroxy-3,5-bis[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxane-2-carboxylic acid
• SMILES (Canonical): CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C8C1(C(C(C(C8)(C)C)OC(=O)C)O)CO)C
• SMILES (Isomeric): CC=C(C)C(=O)OC1CC2(C(=CCC3C2(CCC4C3(CCC(C4(C)CO)OC5C(C(C(C(O5)C(=O)O)OC6C(C(C(C(O6)CO)O)O)O)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C8C1(C(C(C(C8)(C)C)OC(=O)C)O)CO)C
• InChI: InChI=1S/C55H86O24/c1-10-23(2)46(71)75-32-18-54(9)25(26-17-50(4,5)44(72-24(3)60)43(68)55(26,32)22-59)11-12-30-51(6)15-14-31(52(7,21-58)29(51)13-16-53(30,54)8)76-49-41(78-48-38(66)36(64)34(62)28(20-57)74-48)39(67)40(42(79-49)45(69)70)77-47-37(65)35(63)33(61)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)
• InChI Key: GAJXXWDWMZQNMJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₆O₂₄
• Molecular Weight: 1131.30 g/mol
• Exact Mass: 1130.55090361 g/mol
• Topological Polar Surface Area (TPSA): 388.00 Ų
• XlogP: 0.70

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	97.28%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.37%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.45%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.30%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.67%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.03%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.49%	86.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.72%	91.07%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.00%	91.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.55%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.51%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.79%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.75%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.73%	100.00%
CHEMBL2581	P07339	Cathepsin D	83.53%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.98%	97.25%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.83%	94.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.58%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.38%	99.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.01%	95.50%
CHEMBL5028	O14672	ADAM10	81.18%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.75%	95.50%

Plants that contains it

• Aesculus chinensis

Cross-Links

• PubChem: 85279460
• LOTUS: LTS0180496
• wikiData: Q105005447