methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate
| Internal ID | b1d3bf1f-eca0-4d79-82c7-4d0431a9677b |
| Taxonomy | Alkaloids and derivatives > Corynanthean-type alkaloids |
| IUPAC Name | methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate |
| SMILES (Canonical) | CC=C1CN2CCC34C5=CC=CC=C5N=C3C2CC1C4(COC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C(=O)OC |
| SMILES (Isomeric) | C/C=C\1/CN2CC[C@@]34C5=CC=CC=C5N=C3[C@@H]2C[C@@H]1[C@@]4(COC(=O)C6=CC(=C(C(=C6)OC)OC)OC)C(=O)OC |
| InChI | InChI=1S/C31H34N2O7/c1-6-18-16-33-12-11-30-20-9-7-8-10-22(20)32-27(30)23(33)15-21(18)31(30,29(35)39-5)17-40-28(34)19-13-24(36-2)26(38-4)25(14-19)37-3/h6-10,13-14,21,23H,11-12,15-17H2,1-5H3/b18-6-/t21-,23-,30+,31-/m0/s1 |
| InChI Key | VFYWKVVSDATOPJ-ZETIQUPNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H34N2O7 |
| Molecular Weight | 546.60 g/mol |
| Exact Mass | 546.23660143 g/mol |
| Topological Polar Surface Area (TPSA) | 95.90 Ų |
| XlogP | 3.00 |
| There are no found synonyms. |
![2D Structure of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/77836680-8603-11ee-858e-a1b5610a14e6.jpg "2D Structure of methyl (1S,10S,12S,13E,18R)-13-ethylidene-18-[(3,4,5-trimethoxybenzoyl)oxymethyl]-8,15-diazapentacyclo[10.5.1.01,9.02,7.010,15]octadeca-2,4,6,8-tetraene-18-carboxylate")
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.71% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.01% | 86.33% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 93.37% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.08% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.23% | 90.00% |
| CHEMBL5028 | O14672 | ADAM10 | 88.65% | 97.50% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.79% | 82.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 85.24% | 95.83% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.91% | 89.62% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.96% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.85% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.41% | 96.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.71% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.77% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.38% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.24% | 92.62% |
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.
| Alstonia venenata |
| PubChem | 131636676 |
| LOTUS | LTS0194883 |
| wikiData | Q105285663 |