1-hydroxy-9-methoxy-3-methyl-8H-naphtho[2,1-c][2]benzoxepin-13-one
| Internal ID | 0ceab910-d114-4de2-b236-253a3246ee1e |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | 1-hydroxy-9-methoxy-3-methyl-8H-naphtho[2,1-c][2]benzoxepin-13-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H16O4/c1-11-8-12-6-7-17-19(18(12)15(21)9-11)20(22)13-4-3-5-16(23-2)14(13)10-24-17/h3-9,21H,10H2,1-2H3 |
| InChI Key | KHZDBDLMYLWHPQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H16O4 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.99 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-hydroxy-9-methoxy-3-methyl-8H-naphtho[2,1-c][2]benzoxepin-13-one](https://plantaedb.com/storage/docs/compounds/2023/11/1-hydroxy-9-methoxy-3-methyl-8h-naphtho21-c2benzoxepin-13-one.jpg "2D Structure of 1-hydroxy-9-methoxy-3-methyl-8H-naphtho[2,1-c][2]benzoxepin-13-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9925 | 99.25% |
| Caco-2 | + | 0.9244 | 92.44% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6983 | 69.83% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.9487 | 94.87% |
| OATP1B3 inhibitior | + | 0.9686 | 96.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7151 | 71.51% |
| P-glycoprotein inhibitior | - | 0.4858 | 48.58% |
| P-glycoprotein substrate | - | 0.7906 | 79.06% |
| CYP3A4 substrate | + | 0.5731 | 57.31% |
| CYP2C9 substrate | - | 0.8100 | 81.00% |
| CYP2D6 substrate | - | 0.7853 | 78.53% |
| CYP3A4 inhibition | - | 0.5151 | 51.51% |
| CYP2C9 inhibition | - | 0.5486 | 54.86% |
| CYP2C19 inhibition | + | 0.6992 | 69.92% |
| CYP2D6 inhibition | - | 0.8601 | 86.01% |
| CYP1A2 inhibition | + | 0.8785 | 87.85% |
| CYP2C8 inhibition | + | 0.4861 | 48.61% |
| CYP inhibitory promiscuity | + | 0.5601 | 56.01% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8813 | 88.13% |
| Carcinogenicity (trinary) | Non-required | 0.6411 | 64.11% |
| Eye corrosion | - | 0.9702 | 97.02% |
| Eye irritation | + | 0.6130 | 61.30% |
| Skin irritation | - | 0.7472 | 74.72% |
| Skin corrosion | - | 0.9836 | 98.36% |
| Ames mutagenesis | + | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5339 | 53.39% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.8722 | 87.22% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.7008 | 70.08% |
| Acute Oral Toxicity (c) | II | 0.4968 | 49.68% |
| Estrogen receptor binding | + | 0.9189 | 91.89% |
| Androgen receptor binding | + | 0.7471 | 74.71% |
| Thyroid receptor binding | + | 0.7069 | 70.69% |
| Glucocorticoid receptor binding | + | 0.8518 | 85.18% |
| Aromatase binding | + | 0.5995 | 59.95% |
| PPAR gamma | + | 0.9040 | 90.40% |
| Honey bee toxicity | - | 0.8749 | 87.49% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9047 | 90.47% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 98.07% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.73% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.42% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 95.51% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.03% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.07% | 86.33% |
| CHEMBL2535 | P11166 | Glucose transporter | 92.82% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.52% | 96.95% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.96% | 91.49% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 87.76% | 96.67% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 86.06% | 99.15% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.02% | 97.21% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.57% | 90.00% |
| CHEMBL2056 | P21728 | Dopamine D1 receptor | 85.42% | 91.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 84.74% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.25% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.15% | 93.31% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.71% | 96.77% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.02% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 80.65% | 94.80% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.55% | 100.00% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.40% | 96.39% |
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 | 146682145 |
| LOTUS | LTS0021451 |
| wikiData | Q105141392 |