[3,8,18-Triacetyloxy-6-(furan-3-yl)-15,19-dihydroxy-22-(1-hydroxy-2-methoxy-2-oxoethyl)-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate

Details

• Internal ID: 3ad31510-e232-42f2-8cef-9abbbb1262fe
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [3,8,18-triacetyloxy-6-(furan-3-yl)-15,19-dihydroxy-22-(1-hydroxy-2-methoxy-2-oxoethyl)-11,14,17-trimethyl-4-oxo-5,10,12,21-tetraoxaoctacyclo[9.9.1.12,7.114,17.01,13.02,7.09,13.015,19]tricosan-20-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)O)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
• SMILES (Isomeric): CC(C)C(=O)OC1C2(C(C3(CC2(C(C3C(C(=O)OC)O)(C45C16C78CC7(C(C4OC(O5)(O6)C)OC(=O)C)C(OC(=O)C8OC(=O)C)C9=COC=C9)C)O)C)OC(=O)C)O
• InChI: InChI=1S/C39H46O19/c1-15(2)26(44)55-30-37(48)29(53-18(5)42)31(6)13-36(37,47)32(7,21(31)20(43)27(45)49-9)38-24-23(51-16(3)40)34-14-35(34,39(30,38)58-33(8,56-24)57-38)25(52-17(4)41)28(46)54-22(34)19-10-11-50-12-19/h10-12,15,20-25,29-30,43,47-48H,13-14H2,1-9H3
• InChI Key: KFUMNRTWGCJZGH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₆O₁₉
• Molecular Weight: 818.80 g/mol
• Exact Mass: 818.26332923 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: -0.20

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.86%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.98%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.24%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.31%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.67%	97.25%
CHEMBL2581	P07339	Cathepsin D	92.68%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.29%	89.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	88.59%	100.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	87.93%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	86.95%	92.62%
CHEMBL3401	O75469	Pregnane X receptor	86.14%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.29%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.58%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.43%	86.33%
CHEMBL340	P08684	Cytochrome P450 3A4	83.66%	91.19%
CHEMBL4208	P20618	Proteasome component C5	83.19%	90.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.04%	97.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.95%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.87%	97.79%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.18%	96.47%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.81%	91.24%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.77%	89.50%

Plants that contains it

• Chukrasia tabularis

Cross-Links

• PubChem: 162895745
• LOTUS: LTS0065000
• wikiData: Q105140570