methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate

Details

• Internal ID: e70c1c62-3c11-46bf-a559-f59b45091fe6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11R,12aS,14aR,14bR)-9-hydroxy-4-(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-11-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)CO)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7C[C@@](C[C@H]8O)(C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C55H90O24/c1-23-32(60)35(63)41(69)47(73-23)78-43-37(65)34(62)27(20-57)75-48(43)79-44-39(67)38(66)42(45(70)71-8)77-49(44)76-31-12-13-52(4)28(53(31,5)21-58)11-14-55(7)29(52)10-9-24-25-17-50(2,18-30(59)51(25,3)15-16-54(24,55)6)22-72-46-40(68)36(64)33(61)26(19-56)74-46/h9,23,25-44,46-49,56-69H,10-22H2,1-8H3/t23-,25-,26+,27+,28+,29+,30+,31-,32-,33+,34-,35+,36-,37-,38-,39-,40+,41+,42-,43+,44+,46+,47-,48-,49+,50+,51+,52-,53+,54+,55+/m0/s1
• InChI Key: LZEPACIGUWZFTN-DGDFUFMBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₄
• Molecular Weight: 1135.30 g/mol
• Exact Mass: 1134.58220373 g/mol
• Topological Polar Surface Area (TPSA): 383.00 Ų
• XlogP: -0.30

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	97.70%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.27%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.11%	97.36%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.77%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.05%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.33%	97.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.69%	91.07%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.85%	94.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.34%	99.17%
CHEMBL5028	O14672	ADAM10	84.94%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.58%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.56%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.16%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.09%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.59%	95.89%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.06%	94.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.00%	91.65%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.93%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	80.23%	94.73%

Plants that contains it

• Sophora tonkinensis

Cross-Links

• PubChem: 101635385
• LOTUS: LTS0127750
• wikiData: Q105159824