[(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylpropanoate

Details

• Internal ID: 113e8478-4462-4d04-a470-f2c6320b188d
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2S,4R,5S,6S,9S,10S,11R,13R,14R,15S,18S,20R)-20-acetyloxy-6-(furan-3-yl)-4,11,18-trihydroxy-5,10,14-trimethyl-3,8-dioxo-16-oxapentacyclo[12.3.3.01,13.02,10.05,9]icosan-15-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C2(C3CC(C4(C5C(=O)CC(C5(C(C(=O)C4C3(CO1)C(CC2OC(=O)C)O)O)C)C6=COC=C6)C)O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@]4([C@@H]5C(=O)C[C@H]([C@@]5([C@H](C(=O)[C@@H]4[C@@]3(CO1)[C@H](C[C@H]2OC(=O)C)O)O)C)C6=COC=C6)C)O)C
• InChI: InChI=1S/C32H42O11/c1-14(2)27(39)43-28-30(5)19-10-20(35)31(6)24-18(34)9-17(16-7-8-40-12-16)29(24,4)26(38)23(37)25(31)32(19,13-41-28)21(36)11-22(30)42-15(3)33/h7-8,12,14,17,19-22,24-26,28,35-36,38H,9-11,13H2,1-6H3/t17-,19-,20+,21-,22+,24+,25-,26-,28-,29-,30+,31-,32+/m0/s1
• InChI Key: DZVAXADRXADLRZ-JEXINSDHSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₄₂O₁₁
• Molecular Weight: 602.70 g/mol
• Exact Mass: 602.27271215 g/mol
• Topological Polar Surface Area (TPSA): 170.00 Ų
• XlogP: 1.50

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	98.86%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.59%	94.45%
CHEMBL2581	P07339	Cathepsin D	95.37%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.17%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.32%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.19%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL4040	P28482	MAP kinase ERK2	90.58%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.34%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.18%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.25%	99.23%
CHEMBL340	P08684	Cytochrome P450 3A4	87.03%	91.19%
CHEMBL221	P23219	Cyclooxygenase-1	86.79%	90.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	85.18%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.61%	92.62%
CHEMBL253	P34972	Cannabinoid CB2 receptor	83.85%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.14%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.07%	91.49%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	82.06%	95.71%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.65%	97.28%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.38%	100.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.61%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.13%	96.77%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 162850548
• LOTUS: LTS0078504
• wikiData: Q104992042