[(1S,4S,5R,6R,9R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-7-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate
Internal ID | acc7fb49-653f-4a87-bd64-1e415b0013cd |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
IUPAC Name | [(1S,4S,5R,6R,9R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-7-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate |
SMILES (Canonical) | CC=C(C)C(=O)OCC1=CC2C3C(C3(C)C)CC(C4(C2=O)C=C(C(C4(C1OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)O)OC(=O)C)C)C |
SMILES (Isomeric) | C/C=C(/C)\C(=O)OCC1=C[C@@H]2[C@H]3[C@H](C3(C)C)C[C@H]([C@]4(C2=O)C=C([C@@H]([C@]4([C@@H]1OC(=O)C5=CC=CC=C5NC(=O)C6=CC=CC=C6N)O)OC(=O)C)C)C |
InChI | InChI=1S/C41H46N2O9/c1-8-21(2)37(47)50-20-25-18-28-32-29(39(32,6)7)17-23(4)40(33(28)45)19-22(3)34(51-24(5)44)41(40,49)35(25)52-38(48)27-14-10-12-16-31(27)43-36(46)26-13-9-11-15-30(26)42/h8-16,18-19,23,28-29,32,34-35,49H,17,20,42H2,1-7H3,(H,43,46)/b21-8-/t23-,28-,29-,32+,34+,35-,40+,41-/m1/s1 |
InChI Key | VKTQBPNQGVOSBA-PRVCWMRLSA-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 [(1S,4S,5R,6R,9R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-7-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate 2D Structure of [(1S,4S,5R,6R,9R,10R,12R,14R)-4-acetyloxy-5-hydroxy-3,11,11,14-tetramethyl-7-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[(2-aminobenzoyl)amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/0a84a940-85f7-11ee-9c93-619f9e13fb63.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 |
---|---|---|---|---|
CHEMBL1914 | P06276 | Butyrylcholinesterase | 99.48% | 95.00% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.21% | 90.17% |
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.51% | 96.09% |
CHEMBL2996 | Q05655 | Protein kinase C delta | 97.62% | 97.79% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 97.27% | 82.69% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.13% | 91.11% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.38% | 95.56% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.81% | 97.09% |
CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 93.55% | 89.34% |
CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.65% | 91.07% |
CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.29% | 93.00% |
CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.18% | 99.23% |
CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.60% | 95.50% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.10% | 86.33% |
CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 87.34% | 81.11% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.92% | 91.19% |
CHEMBL240 | Q12809 | HERG | 86.49% | 89.76% |
CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 86.11% | 85.00% |
CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.51% | 96.47% |
CHEMBL5028 | O14672 | ADAM10 | 84.09% | 97.50% |
CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 83.91% | 97.36% |
CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.43% | 96.67% |
CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.87% | 89.63% |
CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.91% | 95.17% |
CHEMBL3401 | O75469 | Pregnane X receptor | 81.85% | 94.73% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.21% | 94.45% |
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 | 163191264 |
LOTUS | LTS0258085 |
wikiData | Q105288079 |