6-[[8a-[3-[5-[4-[3,4-Dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-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: 4f7db1ba-f683-41b4-a727-4a919175b5e5
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-[3-[5-[4-[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-3,5-dihydroxyoxan-2-yl]oxy-3,4-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxycarbonyl-2,5,8-trihydroxy-4-(hydroxymethyl)-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=CCC6C7(CC(C(C(C7C(CC6(C5(CC4O)C)C)O)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC(=O)C34CCC(CC3C5=CCC6C7(CC(C(C(C7C(CC6(C5(CC4O)C)C)O)(C)CO)OC8C(C(C(C(O8)C(=O)O)O)O)O)O)C)(C)C)O)O)O)O)OC9C(C(C(CO9)O)OC1C(C(CO1)(CO)O)O)O
• InChI: InChI=1S/C57H90O29/c1-21-37(81-45-36(71)38(27(63)17-77-45)82-49-42(72)56(76,19-59)20-79-49)33(68)35(70)46(80-21)84-40-30(65)26(62)16-78-48(40)86-50(75)57-11-10-51(2,3)12-23(57)22-8-9-28-52(4)13-25(61)43(85-47-34(69)31(66)32(67)39(83-47)44(73)74)53(5,18-58)41(52)24(60)14-55(28,7)54(22,6)15-29(57)64/h8,21,23-43,45-49,58-72,76H,9-20H2,1-7H3,(H,73,74)
• InChI Key: BURVLOHDYXSEEN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₇H₉₀O₂₉
• Molecular Weight: 1239.30 g/mol
• Exact Mass: 1238.55677683 g/mol
• Topological Polar Surface Area (TPSA): 470.00 Ų
• XlogP: -3.60

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	98.44%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.36%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.42%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.37%	97.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.36%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	92.05%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.32%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	87.26%	95.93%
CHEMBL2581	P07339	Cathepsin D	87.02%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.71%	86.92%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.66%	91.07%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	84.63%	87.67%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.61%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.05%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.56%	97.09%
CHEMBL221	P23219	Cyclooxygenase-1	82.60%	90.17%
CHEMBL4302	P08183	P-glycoprotein 1	82.41%	92.98%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.96%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	81.73%	94.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.67%	94.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.51%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.40%	97.25%

Plants that contains it

• Diploknema butyracea

Cross-Links

• PubChem: 163103590
• LOTUS: LTS0222218
• wikiData: Q104946287