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

Details

• Internal ID: fdca1b61-0645-4e1e-97ed-ba5d1540707d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-11-hydroxy-10-[(2R,3R,4R,5R,6R)-3-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC6C(C(C(C(O6)CO)OC7C(C(C(C(O7)CO)O)O)O)OC8C(C(C(C(O8)CO)O)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)CO)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)O)O)C
• InChI: InChI=1S/C54H88O25/c1-49(2)11-13-54(48(71)79-46-39(69)36(66)33(63)27(19-57)74-46)14-12-52(5)22(23(54)15-49)7-8-30-50(3)16-24(60)43(51(4,21-59)29(50)9-10-53(30,52)6)78-47-40(70)42(77-45-38(68)35(65)32(62)26(18-56)73-45)41(28(20-58)75-47)76-44-37(67)34(64)31(61)25(17-55)72-44/h7,23-47,55-70H,8-21H2,1-6H3/t23-,24-,25+,26+,27+,28+,29+,30+,31+,32-,33+,34-,35-,36-,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,47-,50-,51-,52+,53+,54-/m0/s1
• InChI Key: IABPJLDUJGJTQI-URKPEZQBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₈O₂₅
• Molecular Weight: 1137.30 g/mol
• Exact Mass: 1136.56146829 g/mol
• Topological Polar Surface Area (TPSA): 415.00 Ų
• XlogP: -1.80

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	98.97%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.42%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.19%	95.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.78%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.54%	94.45%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.35%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.30%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.63%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.76%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.65%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.93%	100.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.70%	94.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.27%	97.25%
CHEMBL5255	O00206	Toll-like receptor 4	82.10%	92.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.73%	91.07%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.29%	95.00%
CHEMBL2581	P07339	Cathepsin D	80.76%	98.95%

Plants that contains it

• Phytolacca dodecandra

Cross-Links

• PubChem: 21606137
• LOTUS: LTS0075243
• wikiData: Q105036009