Kinamycin F
| Internal ID | e2d0af2c-b788-45ac-88d4-136def550b9d |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | (1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-3,4-dihydro-1H-benzo[b]fluorene-5,10-dione |
| SMILES (Canonical) | CC1(C(C(C2=C(C1O)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O |
| SMILES (Isomeric) | C[C@]1([C@@H]([C@H](C2=C([C@H]1O)C(=[N+]=[N-])C3=C2C(=O)C4=C(C3=O)C(=CC=C4)O)O)O)O |
| InChI | InChI=1S/C18H14N2O7/c1-18(27)16(25)11-9(15(24)17(18)26)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15-17,21,24-27H,1H3/t15-,16+,17+,18-/m0/s1 |
| InChI Key | JICRGPYPFORQJA-MLHJIOFPSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C18H14N2O7 |
| Molecular Weight | 370.30 g/mol |
| Exact Mass | 370.08010079 g/mol |
| Topological Polar Surface Area (TPSA) | 137.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -1.81 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| 50556-18-8 |
| (1R,2S,3R,4S)-11-diazo-1,2,3,4,9-pentahydroxy-2-methyl-2,3,4,11-tetrahydro-1H-benzo[b]fluorene-5,10-dione |
| CHEBI:48215 |
| DTXSID00964779 |
| 5H-Benzo(b)carbazole-5-carbonitrile, 1,2,3,4,6,11-hexahydro-1,2,3,4,7-pentahydroxy-3-methyl-6,11-dioxo-, (1alpha,2beta,3alpha,4alpha)- |
| Q27121103 |
| 11-Diazonio-1,2,3,4,9-pentahydroxy-2-methyl-10-oxo-2,3,4,10-tetrahydro-1H-benzo[b]fluoren-5-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9317 | 93.17% |
| Caco-2 | - | 0.7709 | 77.09% |
| Blood Brain Barrier | - | 0.7379 | 73.79% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7416 | 74.16% |
| OATP2B1 inhibitior | - | 0.7053 | 70.53% |
| OATP1B1 inhibitior | + | 0.9109 | 91.09% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8838 | 88.38% |
| BSEP inhibitior | - | 0.8308 | 83.08% |
| P-glycoprotein inhibitior | - | 0.7679 | 76.79% |
| P-glycoprotein substrate | - | 0.5786 | 57.86% |
| CYP3A4 substrate | + | 0.6206 | 62.06% |
| CYP2C9 substrate | - | 0.7861 | 78.61% |
| CYP2D6 substrate | - | 0.8703 | 87.03% |
| CYP3A4 inhibition | - | 0.8381 | 83.81% |
| CYP2C9 inhibition | - | 0.5522 | 55.22% |
| CYP2C19 inhibition | - | 0.6517 | 65.17% |
| CYP2D6 inhibition | - | 0.7889 | 78.89% |
| CYP1A2 inhibition | + | 0.6703 | 67.03% |
| CYP2C8 inhibition | - | 0.6564 | 65.64% |
| CYP inhibitory promiscuity | + | 0.6205 | 62.05% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6809 | 68.09% |
| Carcinogenicity (trinary) | Non-required | 0.4753 | 47.53% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.7684 | 76.84% |
| Skin irritation | - | 0.7058 | 70.58% |
| Skin corrosion | - | 0.9110 | 91.10% |
| Ames mutagenesis | + | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6708 | 67.08% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7759 | 77.59% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | III | 0.5408 | 54.08% |
| Estrogen receptor binding | + | 0.7546 | 75.46% |
| Androgen receptor binding | + | 0.5930 | 59.30% |
| Thyroid receptor binding | - | 0.5586 | 55.86% |
| Glucocorticoid receptor binding | - | 0.4876 | 48.76% |
| Aromatase binding | + | 0.5436 | 54.36% |
| PPAR gamma | + | 0.8203 | 82.03% |
| Honey bee toxicity | - | 0.7962 | 79.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9922 | 99.22% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 97.08% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.69% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.47% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.13% | 91.49% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 95.03% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 93.48% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.37% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.53% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.50% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.92% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.38% | 93.03% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 135618571 |
| LOTUS | LTS0152076 |
| wikiData | Q27121103 |