[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate
| Internal ID | 03cdedb7-7c52-4413-8def-647a996dc5cb |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Acylaminobenzoic acid and derivatives |
| IUPAC Name | [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H42N2O10/c1-16(36)35-21-9-7-6-8-18(21)28(38)44-15-30-11-10-23(42-4)32-20-12-19-22(41-3)13-31(39,24(20)25(19)45-17(2)37)33(40,29(32)34-14-30)27(43-5)26(30)32/h6-9,14,19-20,22-27,29,39-40H,10-13,15H2,1-5H3,(H,35,36)/t19-,20-,22+,23+,24-,25+,26-,27+,29+,30+,31-,32+,33-/m1/s1 |
| InChI Key | JWXKYGKJJZXYFA-PDVHHVOWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H42N2O10 |
| Molecular Weight | 626.70 g/mol |
| Exact Mass | 626.28394554 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 0.10 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/7bf84cc0-865b-11ee-8d21-fb4eb8c464c0.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-4-acetyloxy-8,9-dihydroxy-6,16,18-trimethoxy-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-acetamidobenzoate")
| 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 | 99.02% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.93% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.43% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.72% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.35% | 95.50% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 89.11% | 92.67% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.53% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.85% | 97.09% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.80% | 94.62% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 86.56% | 94.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.51% | 99.23% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.10% | 95.93% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.92% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.86% | 91.07% |
| CHEMBL5028 | O14672 | ADAM10 | 83.46% | 97.50% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 83.45% | 96.67% |
| CHEMBL2096618 | P11274 | Bcr/Abl fusion protein | 83.02% | 85.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.94% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.47% | 94.23% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.20% | 97.28% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.58% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.39% | 92.62% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 81.11% | 97.53% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.31% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.14% | 95.89% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.12% | 96.00% |
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.
| There are no matching plants. |
| PubChem | 101671014 |
| LOTUS | LTS0198832 |
| wikiData | Q105136432 |