[(1S,4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate
| Internal ID | 3d4e83d1-9dbf-47f4-9abe-bfb3bf7c4499 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1S,4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C45H49N3O10/c1-23-21-44-24(2)19-31-35(43(31,4)5)30(38(44)52)20-26(22-57-25(3)49)39(45(44,56)37(23)51)58-42(55)27-13-8-10-16-32(27)46-41(54)29-15-12-18-34(50)36(29)47-40(53)28-14-9-11-17-33(28)48(6)7/h8-18,20-21,24,30-31,35,37,39,50-51,56H,19,22H2,1-7H3,(H,46,54)(H,47,53)/t24-,30+,31-,35+,37+,39-,44+,45-/m1/s1 |
| InChI Key | AFVVUOFTCPKFMO-JYDOXCHXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C45H49N3O10 |
| Molecular Weight | 791.90 g/mol |
| Exact Mass | 791.34179477 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 5.00 |
| There are no found synonyms. |
![2D Structure of [(1S,4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/5c593910-85b5-11ee-9a7f-59ebcff11d16.jpg "2D Structure of [(1S,4S,5R,6R,9S,10R,12R,14R)-7-(acetyloxymethyl)-4,5-dihydroxy-3,11,11,14-tetramethyl-15-oxo-6-tetracyclo[7.5.1.01,5.010,12]pentadeca-2,7-dienyl] 2-[[2-[[2-(dimethylamino)benzoyl]amino]-3-hydroxybenzoyl]amino]benzoate")
| 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 | 99.98% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 99.65% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 99.22% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.55% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.43% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.23% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 94.95% | 89.76% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.65% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.59% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 88.59% | 97.50% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.37% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.47% | 97.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.48% | 91.49% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.70% | 91.07% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.00% | 92.67% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 84.77% | 91.65% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.56% | 94.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.61% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.59% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.56% | 98.75% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.37% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 82.10% | 89.63% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.29% | 93.03% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.74% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.73% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.38% | 95.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.16% | 95.89% |
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 milii |
| PubChem | 162897903 |
| LOTUS | LTS0231942 |
| wikiData | Q104911589 |