Duocarmycin D
| Internal ID | 41faa7c6-100d-4039-9317-09f2b9163294 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid esters |
| IUPAC Name | methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate |
| SMILES (Canonical) | CC1(C(=O)C2=C3C(=CC(=C2N1)O)N(C=C3CO)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)C(=O)OC |
| SMILES (Isomeric) | C[C@@]1(C(=O)C2=C3C(=CC(=C2N1)O)N(C=C3CO)C(=O)C4=CC5=CC(=C(C(=C5N4)OC)OC)OC)C(=O)OC |
| InChI | InChI=1S/C26H25N3O9/c1-26(25(34)38-5)23(32)18-17-12(10-30)9-29(14(17)8-15(31)20(18)28-26)24(33)13-6-11-7-16(35-2)21(36-3)22(37-4)19(11)27-13/h6-9,27-28,30-31H,10H2,1-5H3/t26-/m1/s1 |
| InChI Key | OXYZQOYSQSPFMI-AREMUKBSSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C26H25N3O9 |
| Molecular Weight | 523.50 g/mol |
| Exact Mass | 523.15907938 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 2.50 |
| methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo[3,2-e]indole-2-carboxylate |
| Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo(3,2-e)indole-2-carboxylic acid |
| Methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-1H,2H,3H,6H-pyrrolo[3,2-e]indole-2-carboxylic acid |
| methyl (2R)-4-hydroxy-8-(hydroxymethyl)-2-methyl-1-oxo-6-(5,6,7-trimethoxy-1H-indole-2-carbonyl)-3H-pyrrolo(3,2-e)indole-2-carboxylate |
| RefChem:135991 |
| 169181-35-5 |
| OXYZQOYSQSPFMI-AREMUKBSSA-N |
| SCHEMBL23567938 |
| SCHEMBL29357330 |
| DTXSID80570357 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 99.59% | 83.82% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 99.22% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.56% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.45% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 98.30% | 93.99% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.01% | 85.14% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 97.10% | 90.20% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 95.59% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.41% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.27% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.85% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 93.30% | 98.59% |
| CHEMBL4302 | P08183 | P-glycoprotein 1 | 92.11% | 92.98% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 91.53% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.38% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.20% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.23% | 94.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.29% | 86.92% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.27% | 98.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.32% | 96.00% |
| CHEMBL4829 | O00763 | Acetyl-CoA carboxylase 2 | 84.72% | 98.00% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 83.89% | 80.78% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.06% | 99.15% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 82.15% | 81.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.73% | 89.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.59% | 96.90% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.11% | 99.23% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 80.43% | 91.79% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.26% | 89.62% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.10% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 15236492 |
| LOTUS | LTS0082559 |
| wikiData | Q77511624 |