[(1R,2R,6S,10R,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate
| Internal ID | 23397d90-2ca9-4b3f-822d-30b17453b240 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Tigliane and ingenane diterpenoids |
| IUPAC Name | [(1R,2R,6S,10R,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate |
| SMILES (Canonical) | CC1C(C2(C(C2(C)C)C3C1(C4C=C(C(=O)C4CC(=C3)C=O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| SMILES (Isomeric) | C[C@@H]1[C@H]([C@@]2([C@@H](C2(C)C)[C@@H]3[C@]1([C@@H]4C=C(C(=O)[C@H]4CC(=C3)C=O)C)O)OC(=O)C)OC(=O)C5=CC=CC=C5NC |
| InChI | InChI=1S/C30H35NO7/c1-15-11-21-20(24(15)34)12-18(14-32)13-22-25-28(4,5)30(25,38-17(3)33)26(16(2)29(21,22)36)37-27(35)19-9-7-8-10-23(19)31-6/h7-11,13-14,16,20-22,25-26,31,36H,12H2,1-6H3/t16-,20+,21-,22-,25-,26-,29+,30-/m1/s1 |
| InChI Key | ZWFZCPRBVCCRMO-IJACVCDRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H35NO7 |
| Molecular Weight | 521.60 g/mol |
| Exact Mass | 521.24135246 g/mol |
| Topological Polar Surface Area (TPSA) | 119.00 Ų |
| XlogP | 3.80 |
| There are no found synonyms. |
![2D Structure of [(1R,2R,6S,10R,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/e0f1aac0-8651-11ee-ada0-1b50c9bca15d.jpg "2D Structure of [(1R,2R,6S,10R,11R,13S,14R,15R)-13-acetyloxy-8-formyl-1-hydroxy-4,12,12,15-tetramethyl-5-oxo-14-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] 2-(methylamino)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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.51% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.79% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.36% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.93% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.67% | 95.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.67% | 97.79% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.66% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 89.00% | 97.50% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 88.88% | 95.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.40% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.57% | 90.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.04% | 91.19% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.85% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.70% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.25% | 91.24% |
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.
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| PubChem | 162901456 |
| LOTUS | LTS0006950 |
| wikiData | Q105343586 |