Viridobrunnine B
| Internal ID | 459dc35c-e9c7-4f9e-baa8-64314d843d54 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | [8-[(2-hydroxyacetyl)amino]-7-oxophenoxazin-2-yl]methyl acetate |
| SMILES (Canonical) | CC(=O)OCC1=CC2=C(C=C1)OC3=CC(=O)C(=CC3=N2)NC(=O)CO |
| SMILES (Isomeric) | CC(=O)OCC1=CC2=C(C=C1)OC3=CC(=O)C(=CC3=N2)NC(=O)CO |
| InChI | InChI=1S/C17H14N2O6/c1-9(21)24-8-10-2-3-15-12(4-10)18-13-5-11(19-17(23)7-20)14(22)6-16(13)25-15/h2-6,20H,7-8H2,1H3,(H,19,23) |
| InChI Key | XXHYXFNPVYWIDX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14N2O6 |
| Molecular Weight | 342.30 g/mol |
| Exact Mass | 342.08518617 g/mol |
| Topological Polar Surface Area (TPSA) | 114.00 Ų |
| XlogP | -0.10 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| [8-[(2-hydroxyacetyl)amino]-7-oxophenoxazin-2-yl]methyl acetate |
| (8-((2-hydroxyacetyl)amino)-7-oxophenoxazin-2-yl)methyl acetate |
| RefChem:194461 |
| CHEBI:200608 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7750 | 77.50% |
| Caco-2 | - | 0.9495 | 94.95% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Nucleus | 0.5267 | 52.67% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.9203 | 92.03% |
| OATP1B3 inhibitior | + | 0.9433 | 94.33% |
| MATE1 inhibitior | - | 0.9219 | 92.19% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7968 | 79.68% |
| P-glycoprotein inhibitior | - | 0.7330 | 73.30% |
| P-glycoprotein substrate | - | 0.5993 | 59.93% |
| CYP3A4 substrate | + | 0.5756 | 57.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8857 | 88.57% |
| CYP3A4 inhibition | - | 0.8192 | 81.92% |
| CYP2C9 inhibition | - | 0.5537 | 55.37% |
| CYP2C19 inhibition | - | 0.7585 | 75.85% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | - | 0.5260 | 52.60% |
| CYP2C8 inhibition | + | 0.7267 | 72.67% |
| CYP inhibitory promiscuity | - | 0.7216 | 72.16% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9262 | 92.62% |
| Skin irritation | - | 0.8214 | 82.14% |
| Skin corrosion | - | 0.9532 | 95.32% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4697 | 46.97% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8896 | 88.96% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.7127 | 71.27% |
| Acute Oral Toxicity (c) | III | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.7463 | 74.63% |
| Androgen receptor binding | + | 0.8739 | 87.39% |
| Thyroid receptor binding | - | 0.5690 | 56.90% |
| Glucocorticoid receptor binding | + | 0.7655 | 76.55% |
| Aromatase binding | + | 0.6940 | 69.40% |
| PPAR gamma | + | 0.7926 | 79.26% |
| Honey bee toxicity | - | 0.8233 | 82.33% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5850 | 58.50% |
| Fish aquatic toxicity | - | 0.6499 | 64.99% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 97.74% | 87.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.32% | 81.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.09% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.07% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.77% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.74% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.99% | 85.14% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.40% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.19% | 94.42% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.00% | 89.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.40% | 95.71% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.58% | 89.34% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.26% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.19% | 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 | 132517363 |
| LOTUS | LTS0070349 |
| wikiData | Q77279414 |