[4-Acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-(2-methylbut-2-enoyloxy)-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate
Internal ID | bbbdc32f-f1d1-40ce-91f4-5ee0469b2437 |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
IUPAC Name | [4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-(2-methylbut-2-enoyloxy)-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate |
SMILES (Canonical) | CC=C(C)C(=O)OC1C(=CC2C3C(C3(C)C)CC(C4(C2=O)C1(C(C(=C4)C)OC(=O)C)O)C)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
SMILES (Isomeric) | CC=C(C)C(=O)OC1C(=CC2C3C(C3(C)C)CC(C4(C2=O)C1(C(C(=C4)C)OC(=O)C)O)C)COC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N |
InChI | InChI=1S/C41H46N2O9/c1-8-21(2)37(47)52-35-25(20-50-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42)18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(41(35,40)49)51-24(5)44/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46) |
InChI Key | PYNSPWWZFXUPIX-UHFFFAOYSA-N |
Popularity | 0 references in papers |
Molecular Formula | C41H46N2O9 |
Molecular Weight | 710.80 g/mol |
Exact Mass | 710.32033105 g/mol |
Topological Polar Surface Area (TPSA) | 171.00 Ų |
XlogP | 5.50 |
There are no found synonyms. |
![2D Structure of [4-Acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-(2-methylbut-2-enoyloxy)-15-oxo-7-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl]methyl 2-[(2-aminobenzoyl)amino]benzoate 2D Structure of [4-Acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-6-(2-methylbut-2-enoyloxy)-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/e0b3f1f0-8643-11ee-bf16-1178c7f40f07.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 | 99.08% | 90.17% |
CHEMBL1914 | P06276 | Butyrylcholinesterase | 98.60% | 95.00% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 98.05% | 97.79% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.29% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 95.34% | 89.34% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.45% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.40% | 97.09% |
CHEMBL240 | Q12809 | HERG | 92.51% | 89.76% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 91.50% | 91.07% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.96% | 86.33% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.96% | 93.00% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.41% | 81.11% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.30% | 95.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 88.29% | 97.36% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.50% | 94.45% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.39% | 99.23% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.54% | 91.19% |
CHEMBL220 | P22303 | Acetylcholinesterase | 85.83% | 94.45% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 84.85% | 96.67% |
CHEMBL5028 | O14672 | ADAM10 | 84.51% | 97.50% |
CHEMBL2581 | P07339 | Cathepsin D | 83.95% | 98.95% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.53% | 96.47% |
CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 81.18% | 87.67% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.71% | 85.00% |
CHEMBL3401 | O75469 | Pregnane X receptor | 80.39% | 94.73% |
CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.13% | 95.71% |
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 | 74932448 |
LOTUS | LTS0104883 |
wikiData | Q105216669 |