Bezerramycin B
| Internal ID | d98d6469-c5dd-4265-8af9-43c050601422 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines > Phenoxazines |
| IUPAC Name | 2-acetamido-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid |
| SMILES (Canonical) | CC(=O)NC1=C(C2=NC3=C(C=CC(=C3)CO)OC2=CC1=O)C(=O)O |
| SMILES (Isomeric) | CC(=O)NC1=C(C2=NC3=C(C=CC(=C3)CO)OC2=CC1=O)C(=O)O |
| InChI | InChI=1S/C16H12N2O6/c1-7(20)17-14-10(21)5-12-15(13(14)16(22)23)18-9-4-8(6-19)2-3-11(9)24-12/h2-5,19H,6H2,1H3,(H,17,20)(H,22,23) |
| InChI Key | PVALJFNMUZXLJQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12N2O6 |
| Molecular Weight | 328.28 g/mol |
| Exact Mass | 328.06953611 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 1.44 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:189189 |
| 2-acetamido-8-(hydroxymethyl)-3-oxophenoxazine-1-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6595 | 65.95% |
| Caco-2 | - | 0.8857 | 88.57% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4438 | 44.38% |
| OATP2B1 inhibitior | - | 0.5692 | 56.92% |
| OATP1B1 inhibitior | + | 0.8989 | 89.89% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9619 | 96.19% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | - | 0.8745 | 87.45% |
| P-glycoprotein substrate | - | 0.6102 | 61.02% |
| CYP3A4 substrate | + | 0.5126 | 51.26% |
| CYP2C9 substrate | - | 0.8137 | 81.37% |
| CYP2D6 substrate | - | 0.9030 | 90.30% |
| CYP3A4 inhibition | - | 0.7505 | 75.05% |
| CYP2C9 inhibition | + | 0.5731 | 57.31% |
| CYP2C19 inhibition | - | 0.6888 | 68.88% |
| CYP2D6 inhibition | - | 0.9212 | 92.12% |
| CYP1A2 inhibition | + | 0.5836 | 58.36% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.6106 | 61.06% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.7018 | 70.18% |
| Eye corrosion | - | 0.9932 | 99.32% |
| Eye irritation | - | 0.9405 | 94.05% |
| Skin irritation | - | 0.8571 | 85.71% |
| Skin corrosion | - | 0.9659 | 96.59% |
| Ames mutagenesis | - | 0.5623 | 56.23% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6840 | 68.40% |
| Micronuclear | + | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5148 | 51.48% |
| Acute Oral Toxicity (c) | III | 0.6228 | 62.28% |
| Estrogen receptor binding | + | 0.6956 | 69.56% |
| Androgen receptor binding | + | 0.8671 | 86.71% |
| Thyroid receptor binding | - | 0.6431 | 64.31% |
| Glucocorticoid receptor binding | + | 0.8024 | 80.24% |
| Aromatase binding | + | 0.6452 | 64.52% |
| PPAR gamma | + | 0.8111 | 81.11% |
| Honey bee toxicity | - | 0.9096 | 90.96% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | - | 0.6131 | 61.31% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.83% | 85.14% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 97.52% | 81.11% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 96.45% | 87.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.22% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.67% | 94.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.57% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.70% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 89.60% | 94.42% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.37% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.87% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.58% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.12% | 90.20% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.41% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46183339 |
| NPASS | NPC225258 |
| LOTUS | LTS0060839 |
| wikiData | Q104195454 |