Methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate

Details

• Internal ID: b8e42dbc-0701-4510-b5da-e56023d6ed3d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: methyl 5-[4,5-dihydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[4-(hydroxymethyl)-4,6a,6b,8a,11,11,14b-heptamethyl-9-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]oxane-2-carboxylate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(C(O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(CC8OC9C(C(C(C(O9)CO)O)O)O)(C)C)C)C)C)C)C(=O)OC)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C55H90O23/c1-23-32(59)35(62)40(67)46(71-23)77-43-37(64)34(61)27(21-57)73-48(43)78-44-39(66)38(65)42(45(69)70-9)76-49(44)74-30-13-14-52(5)28(53(30,6)22-58)12-15-55(8)29(52)11-10-24-25-18-50(2,3)19-31(51(25,4)16-17-54(24,55)7)75-47-41(68)36(63)33(60)26(20-56)72-47/h10,23,25-44,46-49,56-68H,11-22H2,1-9H3
• InChI Key: FNVKVCWIRONQGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₀O₂₃
• Molecular Weight: 1119.30 g/mol
• Exact Mass: 1118.58728911 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 1.10

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	98.18%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	96.48%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.91%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.38%	97.09%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.04%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.71%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	86.52%	90.17%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.55%	91.07%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.23%	97.25%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.04%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.03%	95.50%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.88%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.66%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.39%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.89%	99.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	82.35%	91.65%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.31%	93.00%
CHEMBL2581	P07339	Cathepsin D	80.87%	98.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.36%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.23%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.18%	89.00%

Plants that contains it

• Phyllolobium chinense

Cross-Links

• PubChem: 163015408
• LOTUS: LTS0077434
• wikiData: Q104998571