Tricrozarin B
| Internal ID | f2f6fa68-f3dc-4c0c-8bb8-49ecfdd88a84 |
| Taxonomy | Benzenoids > Naphthalenes > Naphthoquinones |
| IUPAC Name | 5,8-dihydroxy-2,3,6-trimethoxynaphthalene-1,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H12O7/c1-18-6-4-5(14)7-8(9(6)15)11(17)13(20-3)12(19-2)10(7)16/h4,14-15H,1-3H3 |
| InChI Key | BMXJCHIEWJGGAA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C13H12O7 |
| Molecular Weight | 280.23 g/mol |
| Exact Mass | 280.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 102.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 0.99 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3560-71-2 |
| 5,8-dihydroxy-2,6,7-trimethoxynaphthalene-1,4-dione |
| DTXSID60956978 |
| 5,8-dihydroxy-2,3,6-trimethoxynaphthalene-1,4-dione |
| 1,4-Naphthalenedione, 5,8-dihydroxy-2,3,6-trimethoxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.5794 | 57.94% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.7392 | 73.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9218 | 92.18% |
| OATP1B3 inhibitior | + | 0.9213 | 92.13% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8845 | 88.45% |
| P-glycoprotein inhibitior | - | 0.8549 | 85.49% |
| P-glycoprotein substrate | - | 0.9516 | 95.16% |
| CYP3A4 substrate | - | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8107 | 81.07% |
| CYP3A4 inhibition | - | 0.6391 | 63.91% |
| CYP2C9 inhibition | - | 0.6551 | 65.51% |
| CYP2C19 inhibition | - | 0.5878 | 58.78% |
| CYP2D6 inhibition | - | 0.7750 | 77.50% |
| CYP1A2 inhibition | + | 0.8860 | 88.60% |
| CYP2C8 inhibition | - | 0.8306 | 83.06% |
| CYP inhibitory promiscuity | + | 0.6251 | 62.51% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9056 | 90.56% |
| Carcinogenicity (trinary) | Non-required | 0.5166 | 51.66% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | + | 0.9380 | 93.80% |
| Skin irritation | - | 0.6010 | 60.10% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7241 | 72.41% |
| Micronuclear | + | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7527 | 75.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4580 | 45.80% |
| Acute Oral Toxicity (c) | II | 0.5657 | 56.57% |
| Estrogen receptor binding | + | 0.8053 | 80.53% |
| Androgen receptor binding | - | 0.6397 | 63.97% |
| Thyroid receptor binding | - | 0.7422 | 74.22% |
| Glucocorticoid receptor binding | + | 0.6228 | 62.28% |
| Aromatase binding | - | 0.5068 | 50.68% |
| PPAR gamma | - | 0.4873 | 48.73% |
| Honey bee toxicity | - | 0.9302 | 93.02% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6449 | 64.49% |
| Fish aquatic toxicity | + | 0.9856 | 98.56% |
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 | 97.33% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.45% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.66% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.96% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.64% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.71% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.35% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.02% | 94.75% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.72% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.61% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.42% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.80% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
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 | 135596588 |
| LOTUS | LTS0152676 |
| wikiData | Q104938632 |