[(1S,4S,5S,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
Internal ID | 7904271d-e2a8-47b5-a604-582ba8c1b45c |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
IUPAC Name | [(1S,4S,5S,6R,9R,10R,12R,14R)-7-(acetyloxymethyl)-5,6-dihydroxy-3,11,11,14-tetramethyl-15-oxo-4-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate |
SMILES (Canonical) | CC1CC2C(C2(C)C)C3C=C(C(C4(C1(C3=O)C=C(C4OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)C)O)O)COC(=O)C |
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)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)C)O)O)COC(=O)C |
InChI | InChI=1S/C36H40N2O8/c1-18-16-35-19(2)14-25-28(34(25,4)5)24(30(35)41)15-21(17-45-20(3)39)29(40)36(35,44)31(18)46-33(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 | JRZMRXGXGXQDFH-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. |
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 |
---|---|---|---|---|
CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.70% | 95.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.09% | 96.09% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.04% | 90.17% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 98.76% | 97.79% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.73% | 91.11% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 95.52% | 82.69% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.79% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.59% | 97.09% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 88.58% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.30% | 86.33% |
CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.18% | 85.14% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.33% | 96.47% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.10% | 89.34% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 86.05% | 97.36% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.90% | 91.19% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.58% | 95.50% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.44% | 81.11% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.33% | 99.23% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.18% | 94.62% |
CHEMBL5028 | O14672 | ADAM10 | 84.39% | 97.50% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.08% | 96.67% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.68% | 94.45% |
CHEMBL4040 | P28482 | MAP kinase ERK2 | 82.41% | 83.82% |
CHEMBL2581 | P07339 | Cathepsin D | 81.99% | 98.95% |
CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.63% | 94.00% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 80.55% | 87.67% |
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 | 163186595 |
LOTUS | LTS0163612 |
wikiData | Q105134217 |