6-[[8a-(Acetyloxymethyl)-10-benzoyloxy-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid

Details

• Internal ID: 277e467c-0f19-4692-8173-d5feba520c89
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins
• IUPAC Name: 6-[[8a-(acetyloxymethyl)-10-benzoyloxy-8,9-dihydroxy-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-3-hydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(=O)OCC12C(CC(C(C1O)OC(=O)C3=CC=CC=C3)(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C
• SMILES (Isomeric): CC(=O)OCC12C(CC(C(C1O)OC(=O)C3=CC=CC=C3)(C)C)C4=CCC5C6(CCC(C(C6CCC5(C4(CC2O)C)C)(C)C)OC7C(C(C(C(O7)C(=O)O)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C
• InChI: InChI=1S/C56H82O22/c1-25(58)72-24-56-28(20-51(2,3)45(44(56)67)78-47(70)26-12-10-9-11-13-26)27-14-15-32-53(6)18-17-34(52(4,5)31(53)16-19-54(32,7)55(27,8)21-33(56)60)74-50-43(77-49-39(65)37(63)36(62)30(22-57)73-49)41(40(66)42(76-50)46(68)69)75-48-38(64)35(61)29(59)23-71-48/h9-14,28-45,48-50,57,59-67H,15-24H2,1-8H3,(H,68,69)
• InChI Key: OHHRFKYWKSEADF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₈₂O₂₂
• Molecular Weight: 1107.20 g/mol
• Exact Mass: 1106.52977424 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: 2.40

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	95.98%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.53%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.32%	96.09%
CHEMBL2581	P07339	Cathepsin D	95.18%	98.95%
CHEMBL221	P23219	Cyclooxygenase-1	95.03%	90.17%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	93.46%	91.65%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	92.32%	89.44%
CHEMBL5028	O14672	ADAM10	90.80%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.75%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.95%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.60%	99.17%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.15%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.00%	96.21%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.73%	94.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.65%	97.09%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	83.58%	89.67%
CHEMBL226	P30542	Adenosine A1 receptor	83.12%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.09%	95.89%
CHEMBL1951	P21397	Monoamine oxidase A	82.65%	91.49%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.85%	93.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.84%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.35%	97.14%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.23%	94.08%
CHEMBL4302	P08183	P-glycoprotein 1	81.17%	92.98%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.15%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.96%	95.83%

Plants that contains it

• Barringtonia acutangula

Cross-Links

• PubChem: 85427294
• LOTUS: LTS0044962
• wikiData: Q105192084