[(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,2R,6R)-6-acetyloxy-2-(2-methoxy-2-oxoethyl)-1,3,3-trimethyl-4-oxocyclohexyl]-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate

Details

• Internal ID: 4a05907d-ac45-4596-9cf8-076962cf2135
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-6-[(1S,2R,6R)-6-acetyloxy-2-(2-methoxy-2-oxoethyl)-1,3,3-trimethyl-4-oxocyclohexyl]-3-(furan-3-yl)-3a-methyl-7-methylidene-1a,2,3,4,5,6-hexahydroindeno[1,7a-b]oxiren-4-yl] 2-methylpropanoate
• SMILES (Canonical): CC(C)C(=O)OC1C(C(C(=C)C23C1(C(CC2O3)C4=COC=C4)C)C5(C(CC(=O)C(C5CC(=O)OC)(C)C)OC(=O)C)C)OC(=O)C
• SMILES (Isomeric): CC(C)C(=O)O[C@H]1[C@@H]([C@@H](C(=C)[C@]23[C@@]1([C@@H](C[C@H]2O3)C4=COC=C4)C)[C@]5([C@@H](CC(=O)C([C@@H]5CC(=O)OC)(C)C)OC(=O)C)C)OC(=O)C
• InChI: InChI=1S/C35H46O11/c1-17(2)31(40)45-30-29(44-20(5)37)28(18(3)35-26(46-35)13-22(34(30,35)9)21-11-12-42-16-21)33(8)23(14-27(39)41-10)32(6,7)24(38)15-25(33)43-19(4)36/h11-12,16-17,22-23,25-26,28-30H,3,13-15H2,1-2,4-10H3/t22-,23-,25+,26+,28+,29+,30-,33+,34+,35+/m0/s1
• InChI Key: AIBRKXPQLXAHPI-FCSJGYHHSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₄₆O₁₁
• Molecular Weight: 642.70 g/mol
• Exact Mass: 642.30401228 g/mol
• Topological Polar Surface Area (TPSA): 148.00 Ų
• XlogP: 3.50

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	99.10%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.76%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.05%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.18%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.45%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	90.63%	91.19%
CHEMBL2581	P07339	Cathepsin D	90.52%	98.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.38%	95.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.97%	91.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.76%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.56%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL4208	P20618	Proteasome component C5	84.06%	90.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	83.98%	95.71%
CHEMBL2996	Q05655	Protein kinase C delta	83.81%	97.79%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.14%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.05%	99.17%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	82.70%	85.30%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.70%	95.89%
CHEMBL5028	O14672	ADAM10	82.63%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.38%	96.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.57%	100.00%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 71725863
• LOTUS: LTS0206595
• wikiData: Q104912622