6-[[4-Carboxy-8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-carboxylic acid

Details

• Internal ID: b0ac55ac-6cea-4282-b1b3-b773656dfadb
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[4-carboxy-8a-[3-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3-hydroxy-6-methyl-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-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-tetradecahydropicen-3-yl]oxy]-3,4,5-trihydroxyoxane-2-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)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): 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)C(=O)O)O)O)O)O)C)C)(C)C)O)O)O)OC9C(C(CO9)(CO)O)O)OC1C(C(C(CO1)O)O)O
• InChI: InChI=1S/C57H88O28/c1-22-37(80-44-34(66)30(62)26(60)18-76-44)38(81-48-41(69)57(75,20-58)21-78-48)36(68)46(79-22)83-40-31(63)27(61)19-77-47(40)85-50(74)56-14-12-51(2,3)16-24(56)23-8-9-28-52(4)17-25(59)42(84-45-35(67)32(64)33(65)39(82-45)43(70)71)55(7,49(72)73)29(52)10-11-54(28,6)53(23,5)13-15-56/h8,22,24-42,44-48,58-69,75H,9-21H2,1-7H3,(H,70,71)(H,72,73)
• InChI Key: MOBNVBHCGSZLDY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₈₈O₂₈
• Molecular Weight: 1221.30 g/mol
• Exact Mass: 1220.54621215 g/mol
• Topological Polar Surface Area (TPSA): 447.00 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	99.09%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.92%	95.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.83%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.13%	95.56%
CHEMBL4302	P08183	P-glycoprotein 1	94.32%	92.98%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.30%	96.77%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.04%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.72%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.10%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	87.80%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.71%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.41%	91.07%
CHEMBL226	P30542	Adenosine A1 receptor	86.23%	95.93%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.88%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.70%	89.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.86%	93.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.78%	96.09%
CHEMBL2581	P07339	Cathepsin D	84.28%	98.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.04%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	83.36%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.10%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.07%	94.33%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	80.68%	87.67%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.60%	96.90%

Plants that contains it

• Medicago arborea

Cross-Links

• PubChem: 133052635
• LOTUS: LTS0207748
• wikiData: Q105168749