[(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] benzoate

Details

• Internal ID: 29bd8e26-6996-4db1-9633-8624162517d4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids
• IUPAC Name: [(1S,2R,3R,4S,5R,7S,8R,9R,10R,13R,15R)-2-acetyloxy-4-formyl-13-(furan-3-yl)-5-hydroxy-9-(2-methoxy-2-oxoethyl)-4,8,10,12-tetramethyl-16-oxatetracyclo[8.6.0.03,8.011,15]hexadec-11-en-7-yl] benzoate
• SMILES (Canonical): CC1=C2C(CC1C3=COC=C3)OC4C2(C(C5(C(CC(C(C5C4OC(=O)C)(C)C=O)O)OC(=O)C6=CC=CC=C6)C)CC(=O)OC)C
• SMILES (Isomeric): CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]([C@@H]5[C@H]4OC(=O)C)(C)C=O)O)OC(=O)C6=CC=CC=C6)C)CC(=O)OC)C
• InChI: InChI=1S/C36H42O10/c1-19-23(22-12-13-43-17-22)14-24-29(19)36(5)25(15-28(40)42-6)35(4)27(46-33(41)21-10-8-7-9-11-21)16-26(39)34(3,18-37)31(35)30(32(36)45-24)44-20(2)38/h7-13,17-18,23-27,30-32,39H,14-16H2,1-6H3/t23-,24-,25-,26-,27+,30-,31+,32-,34-,35+,36-/m1/s1
• InChI Key: PONWNFBYSMNLAS-LLQALCJUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₄₂O₁₀
• Molecular Weight: 634.70 g/mol
• Exact Mass: 634.27779753 g/mol
• Topological Polar Surface Area (TPSA): 139.00 Ų
• XlogP: 3.80

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
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.35%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	97.25%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.12%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.37%	95.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.01%	91.11%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	92.81%	87.67%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	91.66%	89.44%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	91.37%	81.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3492	P49721	Proteasome Macropain subunit	91.15%	90.24%
CHEMBL5028	O14672	ADAM10	90.82%	97.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.84%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.15%	97.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.83%	99.17%
CHEMBL4040	P28482	MAP kinase ERK2	87.23%	83.82%
CHEMBL4208	P20618	Proteasome component C5	86.33%	90.00%
CHEMBL2581	P07339	Cathepsin D	85.92%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	84.98%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.94%	94.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.31%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	83.66%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.33%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.94%	99.23%

Plants that contains it

• Melia azedarach

Cross-Links

• PubChem: 11215838
• LOTUS: LTS0175904
• wikiData: Q105212539