(2R,3R,4S,5S,6R)-2-[[(4S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: e5aa3bcc-f206-4396-9448-b329068165d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[(4S,4aR,5R,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5-hydroxy-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-4-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1(CC2C3=CCC4C5(CCC(C(C5CCC4(C3(CC(C2(C(C1)OC6C(C(C(C(O6)CO)O)O)O)CO)O)C)C)(C)C)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C
• SMILES (Isomeric): C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(C[C@@H]5O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)(C)C)CO)O)C)C)(C)C)O[C@@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)CO)O)O)O
• InChI: InChI=1S/C54H90O24/c1-49(2)14-23-22-8-9-29-51(5)12-11-31(50(3,4)28(51)10-13-52(29,6)53(22,7)15-30(60)54(23,21-59)32(16-49)76-45-41(69)37(65)33(61)24(17-55)71-45)75-47-43(39(67)35(63)26(19-57)73-47)78-48-44(40(68)36(64)27(20-58)74-48)77-46-42(70)38(66)34(62)25(18-56)72-46/h8,23-48,55-70H,9-21H2,1-7H3/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+,48-,51-,52+,53+,54-/m0/s1
• InChI Key: JXXFTZWSYXXYBR-XGKQNJGESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₀O₂₄
• Molecular Weight: 1123.30 g/mol
• Exact Mass: 1122.58220373 g/mol
• Topological Polar Surface Area (TPSA): 398.00 Ų
• XlogP: -0.60

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	96.94%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.01%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.95%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.21%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.05%	95.89%
CHEMBL221	P23219	Cyclooxygenase-1	88.34%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.87%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.44%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.09%	100.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.08%	97.36%
CHEMBL226	P30542	Adenosine A1 receptor	85.80%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.04%	96.61%
CHEMBL2996	Q05655	Protein kinase C delta	82.28%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.98%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.10%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.72%	92.62%

Plants that contains it

• Eryngium yuccifolium

Cross-Links

• PubChem: 162927828
• LOTUS: LTS0071929
• wikiData: Q105136845