(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid

Details

• Internal ID: b67cd383-673f-4792-bff2-fa4b758d52cd
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxycarbonyl-4,6a,6b,11,11,14b-hexamethyl-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1(CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C(=O)O)OC6C(C(C(CO6)O)O)O)C)C)C2C1)C)C(=O)OC7C(C(C(C(O7)COC8C(C(C(C(O8)CO)O)O)O)O)O)OC9C(C(C(CO9)O)O)O)C
• SMILES (Isomeric): C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)C)C)(C)C(=O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
• InChI: InChI=1S/C52H82O23/c1-47(2)13-15-52(46(67)75-44-40(74-43-38(63)32(57)25(55)20-69-43)36(61)34(59)27(72-44)21-70-41-39(64)35(60)33(58)26(18-53)71-41)16-14-49(4)22(23(52)17-47)7-8-28-48(3)11-10-30(73-42-37(62)31(56)24(54)19-68-42)51(6,45(65)66)29(48)9-12-50(28,49)5/h7,23-44,53-64H,8-21H2,1-6H3,(H,65,66)/t23-,24+,25+,26+,27+,28+,29+,30-,31-,32-,33+,34-,35-,36-,37+,38+,39+,40+,41+,42-,43-,44-,48+,49+,50+,51-,52-/m0/s1
• InChI Key: ZDPBXFFIUQAJCP-NZOCHQILSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₃
• Molecular Weight: 1075.20 g/mol
• Exact Mass: 1074.52468886 g/mol
• Topological Polar Surface Area (TPSA): 371.00 Ų
• XlogP: -0.80

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	98.64%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.88%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.55%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.75%	97.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.20%	95.17%
CHEMBL221	P23219	Cyclooxygenase-1	89.88%	90.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.89%	97.36%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.24%	95.50%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.49%	86.92%
CHEMBL2581	P07339	Cathepsin D	86.20%	98.95%
CHEMBL5028	O14672	ADAM10	85.80%	97.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.40%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.29%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.04%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	84.92%	92.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.27%	100.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.73%	96.61%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.11%	92.62%

Plants that contains it

• Gypsophila repens

Cross-Links

• PubChem: 162923227
• LOTUS: LTS0193203
• wikiData: Q105372524