Kinobscurinone
| Internal ID | f3537764-4034-42ad-a012-0727bd6670ff |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 4,9-dihydroxy-2-methylbenzo[b]fluorene-5,10,11-trione |
| SMILES (Canonical) | CC1=CC2=C(C(=C1)O)C3=C(C2=O)C(=O)C4=C(C3=O)C=CC=C4O |
| SMILES (Isomeric) | CC1=CC2=C(C(=C1)O)C3=C(C2=O)C(=O)C4=C(C3=O)C=CC=C4O |
| InChI | InChI=1S/C18H10O5/c1-7-5-9-12(11(20)6-7)14-15(17(9)22)18(23)13-8(16(14)21)3-2-4-10(13)19/h2-6,19-20H,1H3 |
| InChI Key | KESQQXMHWJFEFV-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H10O5 |
| Molecular Weight | 306.30 g/mol |
| Exact Mass | 306.05282342 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| C12391 |
| 4,9-dihydroxy-2-methylbenzo[b]fluorene-5,10,11-trione |
| 4,9-Dihydroxy-2-methyl-11H-benzo[b]fluorene-5,10,11-trione |
| AC1NQZI8 |
| CHEBI:31752 |
| Q27114679 |
| 4,9-dihydroxy-2-methyl-benzo[b]fluorene-5,10,11-trione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7146 | 71.46% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8522 | 85.22% |
| OATP2B1 inhibitior | - | 0.5642 | 56.42% |
| OATP1B1 inhibitior | + | 0.9596 | 95.96% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.7357 | 73.57% |
| P-glycoprotein inhibitior | - | 0.8577 | 85.77% |
| P-glycoprotein substrate | - | 0.8864 | 88.64% |
| CYP3A4 substrate | - | 0.5077 | 50.77% |
| CYP2C9 substrate | - | 0.6830 | 68.30% |
| CYP2D6 substrate | - | 0.8537 | 85.37% |
| CYP3A4 inhibition | - | 0.6507 | 65.07% |
| CYP2C9 inhibition | + | 0.9456 | 94.56% |
| CYP2C19 inhibition | + | 0.6575 | 65.75% |
| CYP2D6 inhibition | - | 0.6375 | 63.75% |
| CYP1A2 inhibition | + | 0.9520 | 95.20% |
| CYP2C8 inhibition | - | 0.6820 | 68.20% |
| CYP inhibitory promiscuity | + | 0.7913 | 79.13% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8166 | 81.66% |
| Carcinogenicity (trinary) | Non-required | 0.4219 | 42.19% |
| Eye corrosion | - | 0.9921 | 99.21% |
| Eye irritation | + | 0.8415 | 84.15% |
| Skin irritation | - | 0.5156 | 51.56% |
| Skin corrosion | - | 0.9418 | 94.18% |
| Ames mutagenesis | + | 0.6646 | 66.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8473 | 84.73% |
| Micronuclear | + | 0.8300 | 83.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.6304 | 63.04% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6222 | 62.22% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.6160 | 61.60% |
| Acute Oral Toxicity (c) | II | 0.4917 | 49.17% |
| Estrogen receptor binding | + | 0.8263 | 82.63% |
| Androgen receptor binding | + | 0.6063 | 60.63% |
| Thyroid receptor binding | - | 0.7403 | 74.03% |
| Glucocorticoid receptor binding | + | 0.8604 | 86.04% |
| Aromatase binding | - | 0.5656 | 56.56% |
| PPAR gamma | + | 0.7858 | 78.58% |
| Honey bee toxicity | - | 0.9379 | 93.79% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 97.59% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.92% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.33% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.20% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.45% | 89.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.77% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.33% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.62% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.25% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.64% | 94.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.47% | 93.65% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.95% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.81% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.42% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.31% | 86.33% |
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.
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| There are no matching plants. |
| PubChem | 5282118 |
| LOTUS | LTS0047384 |
| wikiData | Q27114679 |