methyl (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aR,9R,11S,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,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: a2d1163d-906e-4f7f-83a9-fe6b6e7e4e89
• 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,11S,12aS,14aR,14bR)-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-9-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5S,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)OC2CC(CC3C2(CCC4(C3=CCC5C4(CCC6C5(CCC(C6(C)CO)OC7C(C(C(C(O7)C(=O)OC)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)C)(C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2C[C@@](C[C@@H]3[C@]2(CC[C@@]4(C3=CC[C@H]5[C@]4(CC[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)C(=O)OC)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)C)O)O)O)C)C)C)C)(C)CO)O)O)O
• InChI: InChI=1S/C55H90O23/c1-23-32(59)35(62)40(67)46(71-23)75-31-19-50(3,21-57)18-26-25-10-11-29-52(5)14-13-30(53(6,22-58)28(52)12-15-55(29,8)54(25,7)17-16-51(26,31)4)74-49-44(39(66)38(65)42(76-49)45(69)70-9)78-48-43(37(64)34(61)27(20-56)73-48)77-47-41(68)36(63)33(60)24(2)72-47/h10,23-24,26-44,46-49,56-68H,11-22H2,1-9H3/t23-,24-,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: SEBPPSWRZIZYFM-WTDBUREKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₃
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.58728911 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 0.20

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.32%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.51%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.21%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.85%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.73%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.60%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.02%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.77%	99.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.09%	91.07%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.83%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.67%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.38%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.19%	94.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.92%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.91%	94.00%
CHEMBL5028	O14672	ADAM10	81.33%	97.50%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	81.05%	91.65%
CHEMBL221	P23219	Cyclooxygenase-1	80.69%	90.17%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.45%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.10%	96.77%

Plants that contains it

• Robinia pseudoacacia

Cross-Links

• PubChem: 162896276
• LOTUS: LTS0081595
• wikiData: Q105251004