Fujianmycin A
| Internal ID | cb875a05-401d-4ef8-a016-7c11478df705 |
| Taxonomy | Phenylpropanoids and polyketides > Angucyclines |
| IUPAC Name | (3S,4R)-4,8-dihydroxy-3-methyl-3,4-dihydro-2H-benzo[a]anthracene-1,7,12-trione |
| SMILES (Canonical) | CC1CC(=O)C2=C(C1O)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O |
| SMILES (Isomeric) | C[C@H]1CC(=O)C2=C([C@@H]1O)C=CC3=C2C(=O)C4=C(C3=O)C(=CC=C4)O |
| InChI | InChI=1S/C19H14O5/c1-8-7-13(21)14-10(17(8)22)5-6-11-16(14)19(24)9-3-2-4-12(20)15(9)18(11)23/h2-6,8,17,20,22H,7H2,1H3/t8-,17+/m0/s1 |
| InChI Key | WWVNIBVFNYKUQY-WNWIJWBNSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C19H14O5 |
| Molecular Weight | 322.30 g/mol |
| Exact Mass | 322.08412354 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 96695-57-7 |
| O-Demethylrubiginone A2 |
| CHEMBL256502 |
| DTXSID90914389 |
| 4,8-Dihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trione |
| Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-4,8-dihydroxy-3-methyl-, trans-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | - | 0.6291 | 62.91% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8740 | 87.40% |
| OATP2B1 inhibitior | - | 0.5783 | 57.83% |
| OATP1B1 inhibitior | + | 0.9247 | 92.47% |
| OATP1B3 inhibitior | + | 0.9554 | 95.54% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6222 | 62.22% |
| P-glycoprotein inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein substrate | - | 0.6331 | 63.31% |
| CYP3A4 substrate | + | 0.5375 | 53.75% |
| CYP2C9 substrate | - | 0.5775 | 57.75% |
| CYP2D6 substrate | - | 0.8014 | 80.14% |
| CYP3A4 inhibition | - | 0.8902 | 89.02% |
| CYP2C9 inhibition | + | 0.5505 | 55.05% |
| CYP2C19 inhibition | - | 0.7414 | 74.14% |
| CYP2D6 inhibition | - | 0.8382 | 83.82% |
| CYP1A2 inhibition | + | 0.8805 | 88.05% |
| CYP2C8 inhibition | - | 0.8712 | 87.12% |
| CYP inhibitory promiscuity | - | 0.8844 | 88.44% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8009 | 80.09% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8221 | 82.21% |
| Skin irritation | + | 0.4904 | 49.04% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | + | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8672 | 86.72% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.8085 | 80.85% |
| skin sensitisation | - | 0.8018 | 80.18% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.6610 | 66.10% |
| Acute Oral Toxicity (c) | III | 0.4469 | 44.69% |
| Estrogen receptor binding | + | 0.5747 | 57.47% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | - | 0.8212 | 82.12% |
| Glucocorticoid receptor binding | + | 0.6921 | 69.21% |
| Aromatase binding | - | 0.6890 | 68.90% |
| PPAR gamma | + | 0.7307 | 73.07% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.26% | 98.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.79% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.02% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.38% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.43% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.79% | 89.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.33% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.14% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.37% | 93.03% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 83.54% | 91.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.38% | 99.15% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.77% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.97% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.95% | 90.71% |
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 | 126037 |
| LOTUS | LTS0053247 |
| wikiData | Q77492329 |