Chaetominedione
| Internal ID | cb28a9f1-6c91-4c20-a66a-b94ae8ef4859 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Naphthyridines |
| IUPAC Name | 1-hydroxy-4-[5-(hydroxymethyl)furan-2-yl]-2H-benzo[b][1,6]naphthyridin-3-one |
| SMILES (Canonical) | C1=CC2=CC3=C(NC(=O)C(=C3N=C2C=C1)C4=CC=C(O4)CO)O |
| SMILES (Isomeric) | C1=CC2=CC3=C(NC(=O)C(=C3N=C2C=C1)C4=CC=C(O4)CO)O |
| InChI | InChI=1S/C17H12N2O4/c20-8-10-5-6-13(23-10)14-15-11(16(21)19-17(14)22)7-9-3-1-2-4-12(9)18-15/h1-7,20H,8H2,(H2,19,21,22) |
| InChI Key | ANWPIKJRRHBPGC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H12N2O4 |
| Molecular Weight | 308.29 g/mol |
| Exact Mass | 308.07970687 g/mol |
| Topological Polar Surface Area (TPSA) | 95.10 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| RefChem:124910 |
| 1085966-21-7 |
| CHEBI:219165 |
| 1-hydroxy-4-[5-(hydroxymethyl)uran-2-yl]-2H-benzo[b][1,6]naphthyridin-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9744 | 97.44% |
| Caco-2 | - | 0.8520 | 85.20% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6114 | 61.14% |
| OATP2B1 inhibitior | - | 0.5681 | 56.81% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | + | 0.9323 | 93.23% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7017 | 70.17% |
| P-glycoprotein inhibitior | - | 0.7315 | 73.15% |
| P-glycoprotein substrate | - | 0.8122 | 81.22% |
| CYP3A4 substrate | + | 0.5650 | 56.50% |
| CYP2C9 substrate | - | 0.7953 | 79.53% |
| CYP2D6 substrate | - | 0.8729 | 87.29% |
| CYP3A4 inhibition | - | 0.7562 | 75.62% |
| CYP2C9 inhibition | - | 0.6684 | 66.84% |
| CYP2C19 inhibition | - | 0.8219 | 82.19% |
| CYP2D6 inhibition | - | 0.8923 | 89.23% |
| CYP1A2 inhibition | + | 0.8026 | 80.26% |
| CYP2C8 inhibition | + | 0.7169 | 71.69% |
| CYP inhibitory promiscuity | - | 0.6550 | 65.50% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6310 | 63.10% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.8071 | 80.71% |
| Skin irritation | - | 0.8484 | 84.84% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8521 | 85.21% |
| Micronuclear | + | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8764 | 87.64% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.7047 | 70.47% |
| Acute Oral Toxicity (c) | III | 0.5520 | 55.20% |
| Estrogen receptor binding | + | 0.7944 | 79.44% |
| Androgen receptor binding | + | 0.8720 | 87.20% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.8980 | 89.80% |
| Aromatase binding | + | 0.9151 | 91.51% |
| PPAR gamma | + | 0.9589 | 95.89% |
| Honey bee toxicity | - | 0.8896 | 88.96% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | - | 0.6958 | 69.58% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.08% | 91.11% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 97.87% | 93.99% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 94.91% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.07% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.75% | 95.56% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 92.18% | 89.44% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.04% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.89% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.48% | 89.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 90.33% | 91.71% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.82% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.55% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.96% | 85.14% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 87.82% | 89.67% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.80% | 97.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.40% | 99.15% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 84.92% | 85.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.62% | 94.45% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.68% | 98.59% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.00% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.56% | 98.75% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.16% | 86.92% |
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 | 135875885 |
| LOTUS | LTS0117901 |
| wikiData | Q77502663 |