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

Details

• Internal ID: ed1a248d-d982-4010-9e9a-092afcff3d2b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: (2S,3R,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-3-[(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-8a-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxycarbonyl-2-hydroxy-4,6a,6b,11,11,14b-hexamethyl-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(CC4)C)(CCC7C6(CC(C(C7(C)C(=O)O)OC8C(C(C(C(O8)CO)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)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@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(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[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)O)O)O)O)O
• InChI: InChI=1S/C53H84O24/c1-21-30(58)34(62)36(64)42(71-21)75-40-31(59)25(57)20-70-45(40)77-47(69)53-14-12-48(2,3)16-23(53)22-8-9-28-49(4)17-24(56)41(52(7,46(67)68)29(49)10-11-51(28,6)50(22,5)13-15-53)76-44-38(66)39(33(61)27(19-55)73-44)74-43-37(65)35(63)32(60)26(18-54)72-43/h8,21,23-45,54-66H,9-20H2,1-7H3,(H,67,68)/t21-,23-,24-,25-,26+,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39-,40+,41-,42-,43-,44-,45-,49+,50+,51+,52-,53-/m0/s1
• InChI Key: XAFLCSDAHCSMMO-CZAHYXRPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₄O₂₄
• Molecular Weight: 1105.20 g/mol
• Exact Mass: 1104.53525354 g/mol
• Topological Polar Surface Area (TPSA): 391.00 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	99.42%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.21%	95.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.58%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.37%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.74%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.99%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.51%	96.77%
CHEMBL218	P21554	Cannabinoid CB1 receptor	85.80%	96.61%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.00%	93.00%
CHEMBL2581	P07339	Cathepsin D	84.39%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	82.87%	91.19%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.78%	95.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.76%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL5028	O14672	ADAM10	81.78%	97.50%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.92%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.70%	89.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.29%	90.17%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 162983112
• LOTUS: LTS0112967
• wikiData: Q105323902