Pyxidicycline B
| Internal ID | a0f3a0b2-f8bf-4742-88ac-09d893eb2cf1 |
| Taxonomy | Benzenoids > Anthracenes > Anthraquinones |
| IUPAC Name | 10,11-dihydroxy-2-(2-hydroxyethyl)-1-methylnaphtho[2,3-g]isoquinoline-3,5,12-trione |
| SMILES (Canonical) | CC1=C2C(=CC(=O)N1CCO)C(=O)C3=C(C2=O)C(=C4C(=C3)C=CC=C4O)O |
| SMILES (Isomeric) | CC1=C2C(=CC(=O)N1CCO)C(=O)C3=C(C2=O)C(=C4C(=C3)C=CC=C4O)O |
| InChI | InChI=1S/C20H15NO6/c1-9-15-12(8-14(24)21(9)5-6-22)18(25)11-7-10-3-2-4-13(23)16(10)20(27)17(11)19(15)26/h2-4,7-8,22-23,27H,5-6H2,1H3 |
| InChI Key | FWVBXPKJZZZBSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H15NO6 |
| Molecular Weight | 365.30 g/mol |
| Exact Mass | 365.08993720 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| 10,11-dihydroxy-2-(2-hydroxyethyl)-1-methylnaphtho[2,3-g]isoquinoline-3,5,12-trione |
| 10,11-dihydroxy-2-(2-hydroxyethyl)-1-methylnaphtho(2,3-g)isoquinoline-3,5,12-trione |
| RefChem:177992 |
| CHEBI:219744 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8857 | 88.57% |
| Caco-2 | - | 0.6878 | 68.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4392 | 43.92% |
| OATP2B1 inhibitior | - | 0.5672 | 56.72% |
| OATP1B1 inhibitior | + | 0.8583 | 85.83% |
| OATP1B3 inhibitior | + | 0.9363 | 93.63% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.5983 | 59.83% |
| P-glycoprotein inhibitior | - | 0.8657 | 86.57% |
| P-glycoprotein substrate | - | 0.6925 | 69.25% |
| CYP3A4 substrate | + | 0.5696 | 56.96% |
| CYP2C9 substrate | + | 0.5912 | 59.12% |
| CYP2D6 substrate | - | 0.8809 | 88.09% |
| CYP3A4 inhibition | - | 0.6750 | 67.50% |
| CYP2C9 inhibition | - | 0.7323 | 73.23% |
| CYP2C19 inhibition | - | 0.7592 | 75.92% |
| CYP2D6 inhibition | - | 0.8619 | 86.19% |
| CYP1A2 inhibition | - | 0.5567 | 55.67% |
| CYP2C8 inhibition | - | 0.6517 | 65.17% |
| CYP inhibitory promiscuity | + | 0.5948 | 59.48% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6174 | 61.74% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.8894 | 88.94% |
| Skin irritation | - | 0.8348 | 83.48% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8385 | 83.85% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.6429 | 64.29% |
| skin sensitisation | - | 0.9095 | 90.95% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5152 | 51.52% |
| Acute Oral Toxicity (c) | III | 0.7282 | 72.82% |
| Estrogen receptor binding | + | 0.8282 | 82.82% |
| Androgen receptor binding | + | 0.5253 | 52.53% |
| Thyroid receptor binding | - | 0.5903 | 59.03% |
| Glucocorticoid receptor binding | + | 0.8602 | 86.02% |
| Aromatase binding | + | 0.6917 | 69.17% |
| PPAR gamma | + | 0.7577 | 75.77% |
| Honey bee toxicity | - | 0.9433 | 94.33% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.8369 | 83.69% |
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 | 98.97% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.37% | 95.56% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.24% | 91.49% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.24% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.48% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.25% | 86.33% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 89.98% | 96.67% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.97% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.98% | 94.73% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 88.51% | 94.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 87.42% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.30% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.47% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 84.35% | 93.03% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.52% | 100.00% |
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 | 146684616 |
| LOTUS | LTS0200893 |
| wikiData | Q105003597 |