Duocarmycin B1
| Internal ID | 5c993091-a549-4b22-baaa-6f7f6265ba9e |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H26BrN3O8/c1-26(25(34)38-5)23(32)18-13-8-12(27)10-30(15(13)9-16(31)20(18)29-26)24(33)14-6-11-7-17(35-2)21(36-3)22(37-4)19(11)28-14/h6-7,9,12,28-29,31H,8,10H2,1-5H3/t12-,26+/m0/s1 |
| InChI Key | SUWUAMDOMCWKCL-GWQKEKGPSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C26H26BrN3O8 |
| Molecular Weight | 588.40 g/mol |
| Exact Mass | 587.09033 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.70 |
| 124325-93-5 |
| 1H-Pyrrolo3,2-fquinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6 |
| methyl (2R,8S)-8-bromo-4-hydroxy-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3,7,8,9-tetrahydropyrrolo[3,2-f]quinoline-2-carboxylate |
| Duocarmycin B(sub 1) |
| CHEMBL322666 |
| NIOSH/JV1200000 |
| SCHEMBL19493153 |
| DTXSID50924782 |
| JV12000000 |
| 1H-Pyrrolo(3,2-f)quinoline-2-carboxylic acid, 8-bromo-2,3,6,7,8,9-hexahydro-4-hydroxy-2-methyl-1-oxo-6-((5,6,7-trimethoxy-1H-indol-2-yl)carbonyl)-, methyl ester, (2R-trans)- |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.47% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.08% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.35% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.20% | 98.75% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.82% | 92.98% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.78% | 98.95% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 93.49% | 96.76% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.20% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.13% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.76% | 99.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 91.66% | 91.19% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.10% | 93.40% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.89% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.31% | 97.09% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 89.93% | 91.03% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.39% | 93.03% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 87.28% | 82.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.28% | 86.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.45% | 89.63% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.51% | 90.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.10% | 92.94% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.09% | 98.44% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.99% | 94.75% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 83.40% | 98.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.24% | 82.69% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.99% | 94.00% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.72% | 81.14% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.63% | 98.59% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.59% | 91.79% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.18% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15100413 |
| LOTUS | LTS0124066 |
| wikiData | Q77369518 |