[(1S,2R,3R,4S,5R,7S,8R,9S,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
Internal ID | d9b0002b-45e0-4587-b9c4-19cb50a851c9 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids > Limonoids |
IUPAC Name | [(1S,2R,3R,4S,5R,7S,8R,9S,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-GBCPFXQBSA-N |
Popularity | 1 reference in papers |
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 |
There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,7S,8R,9S,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 2D Structure of [(1S,2R,3R,4S,5R,7S,8R,9S,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](https://plantaedb.com/storage/docs/compounds/2023/11/36753750-86cf-11ee-9137-23178f4e6c56.jpg)
Target | Value | Probability (raw) | Probability (%) |
---|---|---|---|
No predicted properties yet! |
Proven Targets:
CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
---|---|---|---|---|---|
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% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
Melia azedarach |
PubChem | 44584369 |
LOTUS | LTS0062286 |
wikiData | Q105212538 |