(2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: e3ba68fd-c309-4079-a7bc-c4193b62de00
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-8a-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycarbonyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)C(=O)O)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C2C1)C)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)(C[C@@H]([C@@H]([C@@]3(C)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)C
• InChI: InChI=1S/C54H86O26/c1-49(2)11-13-54(48(72)80-44-39(69)35(65)31(61)25(18-56)74-44)14-12-51(4)21(22(54)15-49)7-8-28-50(3)16-23(59)42(53(6,47(70)71)29(50)9-10-52(28,51)5)79-46-41(37(67)33(63)27(20-58)76-46)78-45-40(36(66)32(62)26(19-57)75-45)77-43-38(68)34(64)30(60)24(17-55)73-43/h7,22-46,55-69H,8-20H2,1-6H3,(H,70,71)/t22-,23-,24+,25+,26+,27+,28+,29+,30+,31+,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,50+,51+,52+,53-,54-/m0/s1
• InChI Key: HUZXLDOYXSDDES-CNJBKGJXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₆O₂₆
• Molecular Weight: 1151.20 g/mol
• Exact Mass: 1150.54073284 g/mol
• Topological Polar Surface Area (TPSA): 432.00 Ų
• XlogP: -1.40

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	99.09%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.97%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.73%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	94.38%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.91%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.77%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.30%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.29%	95.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	84.69%	96.77%
CHEMBL5255	O00206	Toll-like receptor 4	84.52%	92.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.37%	93.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.82%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.40%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.02%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.14%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.76%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.07%	91.19%

Plants that contains it

• Medicago sativa

Cross-Links

• PubChem: 163187662
• LOTUS: LTS0083979
• wikiData: Q105034153