(2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid
| Internal ID | 7778009d-9f9c-49ec-b9d8-014b94114115 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides |
| IUPAC Name | (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C41H60N8O10/c1-8-31-38(54)48-34(40(57)58)26(5)36(52)46-29(15-12-20-44-41(42)43)37(53)45-28(25(4)35(51)47-30(39(55)56)18-19-33(50)49(31)6)17-16-23(2)21-24(3)32(59-7)22-27-13-10-9-11-14-27/h8-11,13-14,16-17,21,24-26,28-30,32,34H,12,15,18-20,22H2,1-7H3,(H,45,53)(H,46,52)(H,47,51)(H,48,54)(H,55,56)(H,57,58)(H4,42,43,44)/b17-16+,23-21-,31-8-/t24-,25-,26-,28-,29-,30+,32-,34+/m0/s1 |
| InChI Key | IXBQSRWSVIBXNC-IHMFIWEKSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C41H60N8O10 |
| Molecular Weight | 825.00 g/mol |
| Exact Mass | 824.44324014 g/mol |
| Topological Polar Surface Area (TPSA) | 285.00 Ų |
| XlogP | 1.70 |
| DTXSID401335511 |
![2D Structure of (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6z-adda3nodularin.jpg "2D Structure of (2Z,5R,6S,9S,12S,13S,16R)-9-[3-(diaminomethylideneamino)propyl]-2-ethylidene-12-[(1E,3Z,5S,6S)-6-methoxy-3,5-dimethyl-7-phenylhepta-1,3-dienyl]-1,6,13-trimethyl-3,7,10,14,19-pentaoxo-1,4,8,11,15-pentazacyclononadecane-5,16-dicarboxylic acid")
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.69% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.65% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.51% | 98.95% |
| CHEMBL4072 | P07858 | Cathepsin B | 98.25% | 93.67% |
| CHEMBL3837 | P07711 | Cathepsin L | 97.81% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.87% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.71% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 94.02% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.01% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.59% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.92% | 95.89% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 91.79% | 97.64% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.24% | 98.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.37% | 90.71% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.72% | 91.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.38% | 97.09% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 84.34% | 90.20% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.98% | 89.67% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.66% | 96.47% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.33% | 82.69% |
| CHEMBL2093869 | P05106 | Integrin alpha-IIb/beta-3 | 82.31% | 95.42% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.91% | 93.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.43% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10079160 |
| LOTUS | LTS0071522 |
| wikiData | Q104246170 |