(3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid
| Internal ID | 86d6d247-a5cd-4ce9-bb4b-14d41ff08708 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines > Naphthyridine carboxylic acids and derivatives |
| IUPAC Name | (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid |
| SMILES (Canonical) | C1CC2C3CCC(N=C3C(=CN2C=C1)CCC(C(=O)O)N)C(=O)O |
| SMILES (Isomeric) | C1C[C@@H]2[C@H]3CC[C@H](N=C3C(=CN2C=C1)CC[C@@H](C(=O)O)N)C(=O)O |
| InChI | InChI=1S/C17H23N3O4/c18-12(16(21)22)6-4-10-9-20-8-2-1-3-14(20)11-5-7-13(17(23)24)19-15(10)11/h2,8-9,11-14H,1,3-7,18H2,(H,21,22)(H,23,24)/t11-,12+,13+,14-/m1/s1 |
| InChI Key | OJUMAFDYWJDVPA-ZOBORPQBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23N3O4 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.16885622 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | -1.70 |
| There are no found synonyms. |
![2D Structure of (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/44852a00-839f-11ee-b982-8540c0c588e3.jpg "2D Structure of (3S,11aR,11bR)-5-[(3S)-3-amino-3-carboxypropyl]-2,3,10,11,11a,11b-hexahydro-1H-pyrido[2,1-f][1,6]naphthyridine-3-carboxylic 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 | 99.02% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.75% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.05% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.16% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.73% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.37% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.92% | 98.95% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.46% | 98.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.50% | 95.93% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.08% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.27% | 99.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.23% | 95.89% |
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.
| Oryza sativa |
| PubChem | 102166035 |
| LOTUS | LTS0204365 |
| wikiData | Q105193291 |