[(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4,5-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate

Details

• Internal ID: bfeb3fa8-3762-47c1-9419-6700ae3767d3
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: [(3R,4R,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bR)-4,5-dihydroxy-10-[(2R,3R,4S,5S,6R)-4-hydroxy-3,5-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-6-[[(2R,3S,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-4a-(hydroxymethyl)-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicen-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1C(C2(C(CC1(C)C)C3=CCC4C5(CCC(C(C5CCC4(C3(CC2O)C)C)(C)C)OC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)CO)O
• SMILES (Isomeric): CC(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO[C@@H]7[C@H]([C@H]([C@@H](CO7)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)C)C)[C@H]2CC1(C)C)C)O)CO)O
• InChI: InChI=1S/C55H90O25/c1-22(59)74-45-44(71)55(21-58)24(15-50(45,2)3)23-9-10-30-52(6)13-12-32(51(4,5)29(52)11-14-53(30,7)54(23,8)16-31(55)61)78-49-43(80-48-40(69)37(66)35(64)27(18-57)76-48)41(70)42(79-47-39(68)36(65)34(63)26(17-56)75-47)28(77-49)20-73-46-38(67)33(62)25(60)19-72-46/h9,24-49,56-58,60-71H,10-21H2,1-8H3/t24-,25-,26-,27-,28-,29+,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41+,42-,43-,44+,45+,46-,47+,48+,49+,52+,53-,54-,55+/m1/s1
• InChI Key: VBKZXECSBACGRC-YVHSHUGRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₅
• Molecular Weight: 1151.30 g/mol
• Exact Mass: 1150.57711835 g/mol
• Topological Polar Surface Area (TPSA): 404.00 Ų
• XlogP: -1.70

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	98.42%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.33%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.55%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.50%	96.77%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.62%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.05%	97.09%
CHEMBL2581	P07339	Cathepsin D	89.28%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.95%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.68%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.10%	96.61%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.81%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.30%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.27%	94.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.00%	94.33%
CHEMBL5255	O00206	Toll-like receptor 4	84.87%	92.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.53%	86.33%
CHEMBL5028	O14672	ADAM10	84.00%	97.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.98%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.83%	95.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.53%	92.62%
CHEMBL3922	P50579	Methionine aminopeptidase 2	80.38%	97.28%

Plants that contains it

• Hydrocotyle sibthorpioides

Cross-Links

• PubChem: 163007223
• LOTUS: LTS0161396
• wikiData: Q105283327