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

Details

• Internal ID: 84e60766-1e51-4ec8-9027-88c2712e3dc6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8R,8aR,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,8-dihydroxy-4,6a,6b,11,11,14b-hexamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicene-4-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C(C5(CC4O)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)OC9C(C(C(CO9)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](CO[C@H]2OC(=O)[C@]34CCC(C[C@H]3C5=CC[C@H]6[C@]([C@@]5(C[C@H]4O)C)(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)C(=O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)(C)C)O)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O
• InChI: InChI=1S/C52H82O24/c1-20-38(73-41-35(63)30(58)24(55)18-69-41)34(62)37(65)42(71-20)74-39-31(59)25(56)19-70-44(39)76-46(68)52-13-12-47(2,3)14-22(52)21-8-9-27-48(4)15-23(54)40(75-43-36(64)33(61)32(60)26(17-53)72-43)51(7,45(66)67)28(48)10-11-49(27,5)50(21,6)16-29(52)57/h8,20,22-44,53-65H,9-19H2,1-7H3,(H,66,67)/t20-,22-,23-,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: DDVXKGRJGYSGLV-RVNYLXJRSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₈₂O₂₄
• Molecular Weight: 1091.20 g/mol
• Exact Mass: 1090.51960348 g/mol
• Topological Polar Surface Area (TPSA): 391.00 Ų
• XlogP: -1.30

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	99.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.21%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.67%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.79%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.30%	97.25%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.21%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.19%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.26%	96.77%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.48%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	84.88%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.69%	93.00%
CHEMBL5028	O14672	ADAM10	84.05%	97.50%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.98%	95.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.69%	94.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.34%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.16%	96.21%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.59%	91.07%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 163086352
• LOTUS: LTS0246362
• wikiData: Q104976956