[(1S,4S,5S,6R,9R,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate
Internal ID | 82cbabcf-087f-4d1d-9095-f43783b5a4d1 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
IUPAC Name | [(1S,4S,5S,6R,9R,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate |
SMILES (Canonical) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C)C)O)O)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
SMILES (Isomeric) | C[C@@H]1C[C@@H]2[C@@H](C2(C)C)[C@H]3C=C([C@H]([C@]4([C@@]1(C3=O)C=C([C@@H]4OC(=O)C)C)O)O)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
InChI | InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(29(40)36(35,44)31(18)46-20(3)39)17-45-33(43)23-11-7-9-13-27(23)38-32(42)22-10-6-8-12-26(22)37/h6-13,15-16,19,24-25,28-29,31,40,44H,14,17,37H2,1-5H3,(H,38,42)/t19-,24-,25-,28+,29-,31+,35+,36+/m1/s1 |
InChI Key | RPMPOPQPGAUZTN-YSUCVZJISA-N |
Popularity | 0 references in papers |
Molecular Formula | C36H40N2O8 |
Molecular Weight | 628.70 g/mol |
Exact Mass | 628.27846624 g/mol |
Topological Polar Surface Area (TPSA) | 165.00 Ų |
XlogP | 3.70 |
There are no found synonyms. |
![2D Structure of [(1S,4S,5S,6R,9R,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate 2D Structure of [(1S,4S,5S,6R,9R,10R,12R,14R)-4-acetyloxy-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/a0a482c0-84a1-11ee-9cf6-d584eb0eaa5c.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 |
---|---|---|---|---|
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.22% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 98.83% | 97.79% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.74% | 95.00% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.67% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.86% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.24% | 86.33% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 89.41% | 91.07% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 88.90% | 81.11% |
CHEMBL220 | P22303 | Acetylcholinesterase | 87.61% | 94.45% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.88% | 97.36% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.51% | 96.47% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.26% | 94.45% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 85.77% | 96.67% |
CHEMBL2581 | P07339 | Cathepsin D | 85.72% | 98.95% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 84.73% | 89.34% |
CHEMBL5028 | O14672 | ADAM10 | 84.61% | 97.50% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.97% | 95.50% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.39% | 94.00% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.36% | 93.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.38% | 87.67% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.08% | 94.62% |
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.
Euphorbia cornigera |
PubChem | 163186948 |
LOTUS | LTS0186951 |
wikiData | Q105242800 |