[21-Acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate

Details

• Internal ID: 7426d8c2-84a1-4816-a5da-9934cb2d0ade
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [21-acetyloxy-6-(furan-3-yl)-4,12,19,20-tetrahydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
• SMILES (Canonical): CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)O)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C
• SMILES (Isomeric): CCC(C)C(=O)OC1C2(C3CC(C4(C(C3(CO1)C(C(C2OC(=O)C)O)O)C(=O)C(C5(C46C(O6)CC5C7=COC=C7)C)O)C)O)C
• InChI: InChI=1S/C33H44O12/c1-7-14(2)27(40)44-28-29(4)18-11-19(35)31(6)23(32(18,13-42-28)25(39)22(37)26(29)43-15(3)34)21(36)24(38)30(5)17(16-8-9-41-12-16)10-20-33(30,31)45-20/h8-9,12,14,17-20,22-26,28,35,37-39H,7,10-11,13H2,1-6H3
• InChI Key: UILDHUYKTXNKSK-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₁₂
• Molecular Weight: 632.70 g/mol
• Exact Mass: 632.28327683 g/mol
• Topological Polar Surface Area (TPSA): 186.00 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
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.36%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.25%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.13%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.97%	97.25%
CHEMBL221	P23219	Cyclooxygenase-1	96.51%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.64%	97.09%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.50%	96.77%
CHEMBL3922	P50579	Methionine aminopeptidase 2	89.02%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.92%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.60%	95.56%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	87.16%	98.75%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	86.44%	95.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.33%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.72%	85.14%
CHEMBL3401	O75469	Pregnane X receptor	84.22%	94.73%
CHEMBL2996	Q05655	Protein kinase C delta	84.21%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	84.04%	91.19%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.75%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.17%	94.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.09%	91.24%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.05%	92.62%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	81.31%	82.69%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.60%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.37%	93.00%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 73208164
• LOTUS: LTS0095522
• wikiData: Q105273454