2-O-methyl 4a-O-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate

Details

• Internal ID: db6493b3-52fa-4ad1-875e-46a86ef21b1f
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 2-O-methyl 4a-O-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,4aR,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6a,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-2,4a-dicarboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8)(C)C(=O)OC)C(=O)OC9C(C(C(C(O9)CO)O)O)O)C)C)C)CO)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](C4(C)C)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@@H]7C[C@@](CC8)(C)C(=O)OC)C(=O)O[C@H]9[C@H]([C@@H]([C@H]([C@@H](O9)CO)O)O)O)C)C)C)CO)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C55H88O24/c1-23-32(59)36(63)40(67)44(72-23)77-43-39(66)35(62)28(22-58)75-47(43)78-42-38(65)34(61)27(21-57)74-46(42)76-31-12-13-52(5)29(50(31,2)3)11-14-54(7)30(52)10-9-24-25-19-51(4,48(69)71-8)15-17-55(25,18-16-53(24,54)6)49(70)79-45-41(68)37(64)33(60)26(20-56)73-45/h9,23,25-47,56-68H,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-,45+,46-,47-,51+,52-,53-,54-,55+/m1/s1
• InChI Key: JXLPOVGRTXYUHF-HWNKJUHFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₈₈O₂₄
• Molecular Weight: 1133.30 g/mol
• Exact Mass: 1132.56655367 g/mol
• Topological Polar Surface Area (TPSA): 380.00 Ų
• XlogP: 0.10

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	99.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.02%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.34%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.72%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.37%	94.45%
CHEMBL2581	P07339	Cathepsin D	87.61%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.70%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.09%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	84.53%	92.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.51%	94.33%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.24%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.77%	95.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.24%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.83%	96.77%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.59%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.97%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.79%	95.89%

Plants that contains it

• Phytolacca icosandra

Cross-Links

• PubChem: 162890899
• LOTUS: LTS0092115
• wikiData: Q105136624