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

Details

• Internal ID: b160abd7-afc0-4807-be65-471bf385eb76
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1aR,3S,3aR,4R,5R,6R,7aS)-5-acetyloxy-3-(furan-3-yl)-6-[(1S,6R)-6-(2-methoxy-2-oxoethyl)-1,5,5-trimethyl-4-oxocyclohex-2-en-1-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)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=CC(=O)C([C@@H]5CC(=O)OC)(C)C)C)OC(=O)C
• InChI: InChI=1S/C33H42O9/c1-17(2)29(37)41-28-27(40-19(4)34)26(31(7)12-10-23(35)30(5,6)22(31)15-25(36)38-9)18(3)33-24(42-33)14-21(32(28,33)8)20-11-13-39-16-20/h10-13,16-17,21-22,24,26-28H,3,14-15H2,1-2,4-9H3/t21-,22-,24+,26+,27+,28-,31-,32+,33+/m0/s1
• InChI Key: DPBTTXCMKWCKMN-XIMDIJDESA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₂O₉
• Molecular Weight: 582.70 g/mol
• Exact Mass: 582.28288291 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 4.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.12%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	98.65%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.64%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.36%	85.14%
CHEMBL2581	P07339	Cathepsin D	93.39%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	92.25%	97.79%
CHEMBL340	P08684	Cytochrome P450 3A4	90.47%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.54%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	88.80%	92.62%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.05%	97.09%
CHEMBL4208	P20618	Proteasome component C5	86.47%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.47%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.12%	95.71%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.79%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.59%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.39%	91.24%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.77%	97.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.75%	99.17%
CHEMBL5028	O14672	ADAM10	82.21%	97.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.75%	95.50%
CHEMBL299	P17252	Protein kinase C alpha	81.70%	98.03%
CHEMBL221	P23219	Cyclooxygenase-1	81.68%	90.17%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.01%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	80.83%	94.73%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 71725939
• LOTUS: LTS0126584
• wikiData: Q104986399