5-[4,5-Dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-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-carboxylic acid

Details

• Internal ID: 22e21cc5-4bfa-4980-98ac-a6f42ad5b8ac
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 5-[4,5-dihydroxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]oxy-3,4-dihydroxy-6-[[10-hydroxy-4,11-bis(hydroxymethyl)-4,6a,6b,8a,11,14b-hexamethyl-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-carboxylic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(C(O9)CO)O)O)O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2C(C(COC2OC3C(C(C(OC3OC4CCC5(C(C4(C)CO)CCC6(C5CC=C7C6(CCC8(C7CC(C(C8OC9C(C(C(C(O9)CO)O)O)O)O)(C)CO)C)C)C)C)C(=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C53H86O24/c1-21-29(58)32(61)36(65)44(71-21)75-39-30(59)24(57)18-70-46(39)76-40-35(64)34(63)38(43(68)69)74-47(40)73-28-11-12-50(4)26(51(28,5)20-56)10-13-53(7)27(50)9-8-22-23-16-48(2,19-55)41(67)42(49(23,3)14-15-52(22,53)6)77-45-37(66)33(62)31(60)25(17-54)72-45/h8,21,23-42,44-47,54-67H,9-20H2,1-7H3,(H,68,69)
• InChI Key: SJHJTTMBJCTNDF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₈₆O₂₄
• Molecular Weight: 1107.20 g/mol
• Exact Mass: 1106.55090361 g/mol
• Topological Polar Surface Area (TPSA): 394.00 Ų
• XlogP: -1.00

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
CHEMBL3714130	P46095	G-protein coupled receptor 6	98.22%	97.36%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.23%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.40%	97.25%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.28%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.15%	86.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.14%	93.00%
CHEMBL221	P23219	Cyclooxygenase-1	89.07%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL2581	P07339	Cathepsin D	85.96%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	85.70%	91.07%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.27%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.97%	95.89%
CHEMBL5028	O14672	ADAM10	83.60%	97.50%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.05%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.78%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.34%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.24%	99.17%

Plants that contains it

• Astragalus flavescens
• Plectranthus lanuginosus

Cross-Links

• PubChem: 162965891
• LOTUS: LTS0211287
• wikiData: Q105134555