8a-[4,5-Dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-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: 2839ae6d-5724-4683-8178-7c6bfa06fea6
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 8a-[4,5-dihydroxy-3-[3-hydroxy-6-methyl-4,5-bis[(3,4,5-trihydroxyoxan-2-yl)oxy]oxan-2-yl]oxyoxan-2-yl]oxycarbonyl-3-[3,5-dihydroxy-6-(hydroxymethyl)-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,8-dihydroxy-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(CC4O)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)OC1C(C(C(CO1)O)O)O)OC1C(C(C(CO1)O)O)O
• SMILES (Isomeric): 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)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)C)(C)C)O)O)O)OC1C(C(C(CO1)O)O)O)OC1C(C(C(CO1)O)O)O
• InChI: InChI=1S/C63H100O33/c1-22-45(91-50-40(77)34(71)26(67)19-85-50)47(93-51-41(78)35(72)27(68)20-86-51)44(81)53(88-22)94-48-36(73)28(69)21-87-55(48)96-57(84)63-13-12-58(2,3)14-24(63)23-8-9-31-59(4)15-25(66)49(62(7,56(82)83)32(59)10-11-60(31,5)61(23,6)16-33(63)70)95-54-43(80)46(38(75)30(18-65)90-54)92-52-42(79)39(76)37(74)29(17-64)89-52/h8,22,24-55,64-81H,9-21H2,1-7H3,(H,82,83)
• InChI Key: BBGORCMZWVYZPB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₃H₁₀₀O₃₃
• Molecular Weight: 1385.40 g/mol
• Exact Mass: 1384.6146856 g/mol
• Topological Polar Surface Area (TPSA): 529.00 Ų
• XlogP: -4.50

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	99.21%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.50%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.91%	97.36%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.30%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.11%	95.17%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.94%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.71%	95.56%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.03%	96.61%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.88%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.85%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.09%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	85.00%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.67%	91.19%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.68%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.28%	96.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.25%	94.00%
CHEMBL5028	O14672	ADAM10	82.04%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.32%	95.50%
CHEMBL1937	Q92769	Histone deacetylase 2	80.10%	94.75%

Plants that contains it

• Medicago truncatula

Cross-Links

• PubChem: 162912375
• LOTUS: LTS0183152
• wikiData: Q104922749