Komodoquinone B
| Internal ID | 31cb5af8-1b4d-42b6-a5d8-4db2362be52c |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | (7S,9S)-4,6,7,9,11-pentahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| SMILES (Canonical) | CC1(CC(C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| SMILES (Isomeric) | C[C@]1(C[C@@H](C2=C(C1)C(=C3C(=C2O)C(=O)C4=C(C3=O)C=CC=C4O)O)O)O |
| InChI | InChI=1S/C19H16O7/c1-19(26)5-8-12(10(21)6-19)18(25)14-13(16(8)23)15(22)7-3-2-4-9(20)11(7)17(14)24/h2-4,10,20-21,23,25-26H,5-6H2,1H3/t10-,19-/m0/s1 |
| InChI Key | SFRTWZQYMRMOOJ-OVWNDWIMSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H16O7 |
| Molecular Weight | 356.30 g/mol |
| Exact Mass | 356.08960285 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 1.31 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 0 |
| komodoquinone A aglycone |
| SCHEMBL6278269 |
| CHEBI:167002 |
| (7S,9S)-4,6,7,9,11-pentahydroxy-9-methyl-8,10-dihydro-7H-tetracene-5,12-dione |
| (8S,10S)-1,6,8,10,11-Pentahydroxy-8-methyl-7,8,9,10-tetrahydro-5,12-tetracendion |
| (8S,10S)-1,6,8,10,11-Pentahydroxy-8-methyl-7,8,9,10-tetrahydro-5,12-tetracenedione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | - | 0.7657 | 76.57% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.7748 | 77.48% |
| OATP2B1 inhibitior | - | 0.5626 | 56.26% |
| OATP1B1 inhibitior | + | 0.9337 | 93.37% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8413 | 84.13% |
| P-glycoprotein inhibitior | - | 0.9102 | 91.02% |
| P-glycoprotein substrate | - | 0.5639 | 56.39% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | - | 0.7921 | 79.21% |
| CYP2D6 substrate | - | 0.8019 | 80.19% |
| CYP3A4 inhibition | - | 0.7340 | 73.40% |
| CYP2C9 inhibition | - | 0.7887 | 78.87% |
| CYP2C19 inhibition | - | 0.8288 | 82.88% |
| CYP2D6 inhibition | - | 0.8168 | 81.68% |
| CYP1A2 inhibition | - | 0.5511 | 55.11% |
| CYP2C8 inhibition | - | 0.8886 | 88.86% |
| CYP inhibitory promiscuity | - | 0.9394 | 93.94% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8432 | 84.32% |
| Carcinogenicity (trinary) | Non-required | 0.5598 | 55.98% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.4907 | 49.07% |
| Skin irritation | - | 0.6286 | 62.86% |
| Skin corrosion | - | 0.8844 | 88.44% |
| Ames mutagenesis | + | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6971 | 69.71% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.8574 | 85.74% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.6711 | 67.11% |
| Estrogen receptor binding | + | 0.7939 | 79.39% |
| Androgen receptor binding | + | 0.5717 | 57.17% |
| Thyroid receptor binding | - | 0.5580 | 55.80% |
| Glucocorticoid receptor binding | + | 0.8609 | 86.09% |
| Aromatase binding | + | 0.6057 | 60.57% |
| PPAR gamma | + | 0.8852 | 88.52% |
| Honey bee toxicity | - | 0.8948 | 89.48% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9801 | 98.01% |
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 | 98.84% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.65% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 96.30% | 96.38% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.53% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 94.59% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.84% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 92.43% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.07% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.25% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.95% | 99.15% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.52% | 93.03% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.38% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.69% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.55% | 96.67% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.06% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.80% | 95.93% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.39% | 95.89% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.37% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10021147 |
| LOTUS | LTS0109694 |
| wikiData | Q105251985 |