Keto-anhydrokinamycin
| Internal ID | af829828-ab69-4d3d-9f93-ed32c191be91 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthols and derivatives |
| IUPAC Name | 9-diazo-3,13-dihydroxy-6-methyl-5-oxapentacyclo[8.8.0.02,8.04,6.012,17]octadeca-1(10),2(8),12(17),13,15-pentaene-7,11,18-trione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H10N2O6/c1-18-16(25)11-9(15(24)17(18)26-18)8-10(12(11)20-19)14(23)7-5(13(8)22)3-2-4-6(7)21/h2-4,15,17,21,24H,1H3 |
| InChI Key | WFLXRNBIQLPMPW-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H10N2O6 |
| Molecular Weight | 350.30 g/mol |
| Exact Mass | 350.05388604 g/mol |
| Topological Polar Surface Area (TPSA) | 106.00 Ų |
| XlogP | 0.60 |
| Atomic LogP (AlogP) | -0.62 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| RefChem:924132 |
| 120796-25-0 |
| Keto-anhydrokinamycin |
| orb1696776 |
| DTXSID20923560 |
| AKOS040752255 |
| 9-Diazonio-2,7-dihydroxy-10a-methyl-3,8-dioxo-2,3,8,10a-tetrahydro-1aH-benzo[6,7]fluoreno[2,3-b]oxiren-10-olate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9551 | 95.51% |
| Caco-2 | - | 0.7279 | 72.79% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7183 | 71.83% |
| OATP2B1 inhibitior | - | 0.7121 | 71.21% |
| OATP1B1 inhibitior | + | 0.8941 | 89.41% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8280 | 82.80% |
| P-glycoprotein inhibitior | - | 0.6160 | 61.60% |
| P-glycoprotein substrate | - | 0.5549 | 55.49% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.6023 | 60.23% |
| CYP2D6 substrate | - | 0.8503 | 85.03% |
| CYP3A4 inhibition | - | 0.7571 | 75.71% |
| CYP2C9 inhibition | - | 0.5547 | 55.47% |
| CYP2C19 inhibition | - | 0.5236 | 52.36% |
| CYP2D6 inhibition | - | 0.8080 | 80.80% |
| CYP1A2 inhibition | + | 0.5944 | 59.44% |
| CYP2C8 inhibition | + | 0.5844 | 58.44% |
| CYP inhibitory promiscuity | + | 0.6769 | 67.69% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7131 | 71.31% |
| Carcinogenicity (trinary) | Non-required | 0.4542 | 45.42% |
| Eye corrosion | - | 0.9783 | 97.83% |
| Eye irritation | - | 0.6828 | 68.28% |
| Skin irritation | - | 0.7170 | 71.70% |
| Skin corrosion | - | 0.9170 | 91.70% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8512 | 85.12% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7853 | 78.53% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7072 | 70.72% |
| Acute Oral Toxicity (c) | III | 0.5191 | 51.91% |
| Estrogen receptor binding | + | 0.7425 | 74.25% |
| Androgen receptor binding | + | 0.5240 | 52.40% |
| Thyroid receptor binding | - | 0.5781 | 57.81% |
| Glucocorticoid receptor binding | + | 0.6195 | 61.95% |
| Aromatase binding | - | 0.5407 | 54.07% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.8048 | 80.48% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9871 | 98.71% |
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 | 97.37% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.30% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.81% | 89.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 93.55% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.12% | 99.23% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.40% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.51% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 87.15% | 91.49% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.81% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.19% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.38% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.49% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.32% | 96.09% |
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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| PubChem | 135554434 |
| LOTUS | LTS0175600 |
| wikiData | Q104200169 |