Duocarmycin C1
| Internal ID | d464dfd4-f2d1-4886-8e97-0607dec9de27 |
| Taxonomy | Organoheterocyclic compounds > Quinolines and derivatives > Pyrroloquinolines |
| IUPAC Name | methyl 8-chloro-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/C26H26ClN3O8/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 |
| InChI Key | ILRQRCTVPANBBE-UHFFFAOYSA-N |
| Popularity | 10 references in papers |
| Molecular Formula | C26H26ClN3O8 |
| Molecular Weight | 544.00 g/mol |
| Exact Mass | 543.1408425 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 3.50 |
| methyl 8-chloro-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 |
| 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 | 99.57% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.39% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.21% | 94.45% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 96.67% | 83.82% |
| CHEMBL261 | P00915 | Carbonic anhydrase I | 94.94% | 96.76% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 94.48% | 92.98% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.31% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.16% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 92.70% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.62% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.47% | 86.33% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 88.97% | 91.03% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.15% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.10% | 90.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.87% | 93.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.76% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.94% | 89.63% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 86.84% | 93.40% |
| CHEMBL205 | P00918 | Carbonic anhydrase II | 84.99% | 98.44% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 84.69% | 83.65% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.28% | 98.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.05% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.23% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.21% | 82.69% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.73% | 93.99% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 81.52% | 81.14% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 81.50% | 95.56% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.45% | 85.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.22% | 97.14% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.05% | 85.11% |
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 | 10030285 |
| LOTUS | LTS0087473 |
| wikiData | Q77573361 |