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

Details

• Internal ID: 0fb9e763-8e87-41dd-a135-5ff11a1fcd93
• 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-[[9-hydroxy-4,4,6a,6b,8a,11,14b-heptamethyl-11-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-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)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)CO)O)O)O)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)C)CCC6(C5CC=C7C6(CCC8(C7CC(CC8O)(C)COC9C(C(C(C(O9)CO)O)O)O)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)41(68)47(72-23)77-43-37(64)34(61)27(21-57)74-48(43)78-44-39(66)38(65)42(45(69)70-9)76-49(44)75-31-13-14-53(6)28(50(31,2)3)12-15-55(8)29(53)11-10-24-25-18-51(4,19-30(58)52(25,5)16-17-54(24,55)7)22-71-46-40(67)36(63)33(60)26(20-56)73-46/h10,23,25-44,46-49,56-68H,11-22H2,1-9H3
• InChI Key: NMTFEMREBHRUIM-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: 0.90

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	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.79%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	91.55%	96.61%
CHEMBL3714130	P46095	G-protein coupled receptor 6	91.20%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.44%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.30%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.21%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	86.03%	90.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.84%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.67%	100.00%
CHEMBL5028	O14672	ADAM10	84.57%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.51%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.25%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.90%	86.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.94%	95.50%
CHEMBL2581	P07339	Cathepsin D	82.49%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	81.45%	92.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.31%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.14%	89.00%

Plants that contains it

• Sophora tonkinensis

Cross-Links

• PubChem: 85150703
• LOTUS: LTS0177977
• wikiData: Q105181956