[(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-methylbutanoate

Details

• Internal ID: 01906d41-196a-4111-954b-6c6c0b2862eb
• 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-methylbutanoate
• SMILES (Canonical): CCC(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): CCC(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/C34H44O9/c1-10-18(2)30(38)42-29-28(41-20(4)35)27(32(7)13-11-24(36)31(5,6)23(32)16-26(37)39-9)19(3)34-25(43-34)15-22(33(29,34)8)21-12-14-40-17-21/h11-14,17-18,22-23,25,27-29H,3,10,15-16H2,1-2,4-9H3/t18?,22-,23-,25+,27+,28+,29-,32-,33+,34+/m0/s1
• InChI Key: DONYQPIDLOHRDV-NAQGJSFCSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₄₄O₉
• Molecular Weight: 596.70 g/mol
• Exact Mass: 596.29853298 g/mol
• Topological Polar Surface Area (TPSA): 122.00 Ų
• XlogP: 4.40

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	98.95%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.31%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.85%	85.14%
CHEMBL2581	P07339	Cathepsin D	95.40%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	95.00%	97.79%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.26%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	89.32%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.39%	97.09%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.89%	95.71%
CHEMBL221	P23219	Cyclooxygenase-1	85.64%	90.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.43%	92.62%
CHEMBL4208	P20618	Proteasome component C5	85.03%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.93%	96.00%
CHEMBL299	P17252	Protein kinase C alpha	82.75%	98.03%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	82.64%	91.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	82.58%	93.56%
CHEMBL3922	P50579	Methionine aminopeptidase 2	82.13%	97.28%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.02%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.02%	95.56%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.67%	97.14%
CHEMBL5028	O14672	ADAM10	80.83%	97.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.14%	97.25%

Plants that contains it

• Turraea pubescens

Cross-Links

• PubChem: 71725940
• LOTUS: LTS0148620
• wikiData: Q104986106