[(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate
| Internal ID | 567fb3f9-e82b-4cf4-bc4b-e25a3189ded3 |
| 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)-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C38H48N2O11/c1-18(2)32(43)51-28-21-14-22-27(28)36(45,15-24(21)47-4)38(46)30(49-6)29-35(12-11-25(48-5)37(22,29)34(38)39-16-35)17-50-33(44)20-9-7-8-10-23(20)40-26(41)13-19(3)31(40)42/h7-10,16,18-19,21-22,24-25,27-30,34,45-46H,11-15,17H2,1-6H3/t19-,21+,22+,24-,25-,27+,28-,29+,30-,34-,35-,36+,37-,38+/m0/s1 |
| InChI Key | INAJTNNYZLKVBQ-PTASVLDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C38H48N2O11 |
| Molecular Weight | 708.80 g/mol |
| Exact Mass | 708.32581035 g/mol |
| Topological Polar Surface Area (TPSA) | 170.00 Ų |
| XlogP | 0.70 |
| There are no found synonyms. |
![2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/72137250-866d-11ee-a8b0-798723e909af.jpg "2D Structure of [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13S,16S,17R,18S)-8,9-dihydroxy-6,16,18-trimethoxy-4-(2-methylpropanoyloxy)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadec-11-en-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl]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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.55% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.27% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.96% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.41% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.31% | 86.33% |
| CHEMBL2492 | P36544 | Neuronal acetylcholine receptor protein alpha-7 subunit | 92.15% | 88.42% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.03% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.34% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.98% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.58% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.04% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 87.54% | 97.14% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 86.12% | 97.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.10% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.76% | 99.23% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 84.55% | 92.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.50% | 91.07% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.25% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.39% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.82% | 94.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.82% | 95.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.38% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.34% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 80.99% | 97.50% |
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.
| Delphinium pentagynum |
| PubChem | 162925314 |
| LOTUS | LTS0182362 |
| wikiData | Q105116044 |