16-Hydroxy-6-(hydroxymethyl)-2-oxa-9,11-diazatetracyclo[8.6.0.01,13.03,8]hexadeca-3(8),4,6,9-tetraen-12-one
| Internal ID | b439cf44-c685-473a-8da2-cc9213076516 |
| Taxonomy | Organoheterocyclic compounds > Benzoxazines |
| IUPAC Name | 16-hydroxy-6-(hydroxymethyl)-2-oxa-9,11-diazatetracyclo[8.6.0.01,13.03,8]hexadeca-3(8),4,6,9-tetraen-12-one |
| SMILES (Canonical) | C1CC(C23C1C(=O)NC2=NC4=C(O3)C=CC(=C4)CO)O |
| SMILES (Isomeric) | C1CC(C23C1C(=O)NC2=NC4=C(O3)C=CC(=C4)CO)O |
| InChI | InChI=1S/C14H14N2O4/c17-6-7-1-3-10-9(5-7)15-13-14(20-10)8(12(19)16-13)2-4-11(14)18/h1,3,5,8,11,17-18H,2,4,6H2,(H,15,16,19) |
| InChI Key | YDXKTQRGXVQESR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H14N2O4 |
| Molecular Weight | 274.27 g/mol |
| Exact Mass | 274.09535693 g/mol |
| Topological Polar Surface Area (TPSA) | 91.20 Ų |
| XlogP | -0.70 |
| Atomic LogP (AlogP) | 0.24 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 16-Hydroxy-6-(hydroxymethyl)-2-oxa-9,11-diazatetracyclo[8.6.0.01,13.03,8]hexadeca-3(8),4,6,9-tetraen-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/37d15920-8215-11ee-a60b-d70be7e5df6c.jpg "2D Structure of 16-Hydroxy-6-(hydroxymethyl)-2-oxa-9,11-diazatetracyclo[8.6.0.01,13.03,8]hexadeca-3(8),4,6,9-tetraen-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9494 | 94.94% |
| Caco-2 | - | 0.7642 | 76.42% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5871 | 58.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9181 | 91.81% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9031 | 90.31% |
| P-glycoprotein inhibitior | - | 0.9432 | 94.32% |
| P-glycoprotein substrate | - | 0.6947 | 69.47% |
| CYP3A4 substrate | + | 0.5679 | 56.79% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.6934 | 69.34% |
| CYP3A4 inhibition | - | 0.9472 | 94.72% |
| CYP2C9 inhibition | - | 0.7331 | 73.31% |
| CYP2C19 inhibition | - | 0.7855 | 78.55% |
| CYP2D6 inhibition | - | 0.8292 | 82.92% |
| CYP1A2 inhibition | - | 0.7224 | 72.24% |
| CYP2C8 inhibition | - | 0.6956 | 69.56% |
| CYP inhibitory promiscuity | - | 0.7540 | 75.40% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6429 | 64.29% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9845 | 98.45% |
| Skin irritation | - | 0.7977 | 79.77% |
| Skin corrosion | - | 0.9371 | 93.71% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6173 | 61.73% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5495 | 54.95% |
| skin sensitisation | - | 0.7920 | 79.20% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7733 | 77.33% |
| Acute Oral Toxicity (c) | III | 0.6047 | 60.47% |
| Estrogen receptor binding | - | 0.5432 | 54.32% |
| Androgen receptor binding | + | 0.6131 | 61.31% |
| Thyroid receptor binding | + | 0.5489 | 54.89% |
| Glucocorticoid receptor binding | + | 0.7131 | 71.31% |
| Aromatase binding | + | 0.5367 | 53.67% |
| PPAR gamma | + | 0.8227 | 82.27% |
| Honey bee toxicity | - | 0.8988 | 89.88% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | - | 0.9413 | 94.13% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 98.22% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.03% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 90.42% | 89.67% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.49% | 96.77% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.92% | 97.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.76% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.64% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.94% | 95.56% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 86.52% | 88.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 86.31% | 85.49% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.72% | 92.62% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.06% | 94.80% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.26% | 93.99% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.57% | 90.08% |
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 | 163061370 |
| LOTUS | LTS0024339 |
| wikiData | Q104201602 |