Nocatrione A
| Internal ID | a92ab7af-f7e2-4bf4-93f4-418a29578c6f |
| Taxonomy | Benzenoids > Naphthacenes > Tetracenequinones |
| IUPAC Name | 3,8,10,11-tetrahydroxy-2-(4-hydroxy-6-oxopyran-2-yl)-1-methyltetracene-5,12-dione |
| SMILES (Canonical) | CC1=C2C(=CC(=C1C3=CC(=CC(=O)O3)O)O)C(=O)C4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O |
| SMILES (Isomeric) | CC1=C2C(=CC(=C1C3=CC(=CC(=O)O3)O)O)C(=O)C4=CC5=CC(=CC(=C5C(=C4C2=O)O)O)O |
| InChI | InChI=1S/C24H14O9/c1-8-18-13(7-15(28)19(8)16-5-11(26)6-17(29)33-16)22(30)12-3-9-2-10(25)4-14(27)20(9)24(32)21(12)23(18)31/h2-7,25-28,32H,1H3 |
| InChI Key | YXJSJXZHFGDOKO-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C24H14O9 |
| Molecular Weight | 446.40 g/mol |
| Exact Mass | 446.06378202 g/mol |
| Topological Polar Surface Area (TPSA) | 162.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 1 |
| CHEMBL3342768 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9294 | 92.94% |
| Caco-2 | - | 0.5410 | 54.10% |
| Blood Brain Barrier | - | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7801 | 78.01% |
| OATP2B1 inhibitior | + | 0.5759 | 57.59% |
| OATP1B1 inhibitior | + | 0.7957 | 79.57% |
| OATP1B3 inhibitior | + | 0.8021 | 80.21% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.6112 | 61.12% |
| P-glycoprotein inhibitior | - | 0.7253 | 72.53% |
| P-glycoprotein substrate | - | 0.7920 | 79.20% |
| CYP3A4 substrate | + | 0.5921 | 59.21% |
| CYP2C9 substrate | + | 0.6592 | 65.92% |
| CYP2D6 substrate | - | 0.8835 | 88.35% |
| CYP3A4 inhibition | - | 0.7131 | 71.31% |
| CYP2C9 inhibition | + | 0.6676 | 66.76% |
| CYP2C19 inhibition | - | 0.8497 | 84.97% |
| CYP2D6 inhibition | - | 0.9595 | 95.95% |
| CYP1A2 inhibition | - | 0.7178 | 71.78% |
| CYP2C8 inhibition | + | 0.7038 | 70.38% |
| CYP inhibitory promiscuity | - | 0.6804 | 68.04% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6700 | 67.00% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.6582 | 65.82% |
| Skin irritation | - | 0.5419 | 54.19% |
| Skin corrosion | - | 0.9173 | 91.73% |
| Ames mutagenesis | + | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7047 | 70.47% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9398 | 93.98% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5472 | 54.72% |
| Acute Oral Toxicity (c) | II | 0.4638 | 46.38% |
| Estrogen receptor binding | + | 0.8803 | 88.03% |
| Androgen receptor binding | + | 0.7331 | 73.31% |
| Thyroid receptor binding | - | 0.6256 | 62.56% |
| Glucocorticoid receptor binding | + | 0.8177 | 81.77% |
| Aromatase binding | + | 0.5869 | 58.69% |
| PPAR gamma | + | 0.7588 | 75.88% |
| Honey bee toxicity | - | 0.8875 | 88.75% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 96.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.40% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.00% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 92.41% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.35% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.14% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.43% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.38% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.80% | 99.15% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.80% | 96.21% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 85.07% | 95.71% |
| CHEMBL3194 | P02766 | Transthyretin | 84.76% | 90.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 84.54% | 93.65% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.04% | 94.42% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 82.28% | 96.67% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.22% | 86.33% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 80.20% | 93.81% |
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 | 101888872 |
| LOTUS | LTS0019087 |
| wikiData | Q105163693 |