Benzyl 1-heptyl-3-hydroxy-9-methoxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
| Internal ID | bafe2d37-5a27-4ef8-9945-86329b91c38d |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | benzyl 1-heptyl-3-hydroxy-9-methoxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H32O7/c1-4-5-6-7-11-14-22-27(29(32)35-18-20-12-9-8-10-13-20)23(31)17-25-28(22)36-24-16-21(34-3)15-19(2)26(24)30(33)37-25/h8-10,12-13,15-17,31H,4-7,11,14,18H2,1-3H3 |
| InChI Key | XREYKTYJRCBTBF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H32O7 |
| Molecular Weight | 504.60 g/mol |
| Exact Mass | 504.21480336 g/mol |
| Topological Polar Surface Area (TPSA) | 91.30 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 6.90 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of Benzyl 1-heptyl-3-hydroxy-9-methoxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/benzyl-1-heptyl-3-hydroxy-9-methoxy-7-methyl-6-oxobenzob14benzodioxepine-2-carboxylate.jpg "2D Structure of Benzyl 1-heptyl-3-hydroxy-9-methoxy-7-methyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9381 | 93.81% |
| Caco-2 | - | 0.6076 | 60.76% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7859 | 78.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.3526 | 35.26% |
| OATP1B3 inhibitior | - | 0.2436 | 24.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9851 | 98.51% |
| P-glycoprotein inhibitior | + | 0.9510 | 95.10% |
| P-glycoprotein substrate | - | 0.6440 | 64.40% |
| CYP3A4 substrate | + | 0.6508 | 65.08% |
| CYP2C9 substrate | + | 0.6290 | 62.90% |
| CYP2D6 substrate | - | 0.8368 | 83.68% |
| CYP3A4 inhibition | - | 0.6185 | 61.85% |
| CYP2C9 inhibition | - | 0.6420 | 64.20% |
| CYP2C19 inhibition | + | 0.5609 | 56.09% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | + | 0.5356 | 53.56% |
| CYP2C8 inhibition | + | 0.8951 | 89.51% |
| CYP inhibitory promiscuity | - | 0.8014 | 80.14% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6808 | 68.08% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8311 | 83.11% |
| Skin irritation | - | 0.8144 | 81.44% |
| Skin corrosion | - | 0.9549 | 95.49% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6215 | 62.15% |
| skin sensitisation | - | 0.8855 | 88.55% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.6884 | 68.84% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8209 | 82.09% |
| Acute Oral Toxicity (c) | III | 0.3642 | 36.42% |
| Estrogen receptor binding | + | 0.7821 | 78.21% |
| Androgen receptor binding | + | 0.8321 | 83.21% |
| Thyroid receptor binding | - | 0.5490 | 54.90% |
| Glucocorticoid receptor binding | + | 0.7923 | 79.23% |
| Aromatase binding | - | 0.5189 | 51.89% |
| PPAR gamma | + | 0.7106 | 71.06% |
| Honey bee toxicity | - | 0.8970 | 89.70% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6950 | 69.50% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 99.48% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.16% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.17% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.08% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 96.02% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 94.51% | 91.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.89% | 92.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.56% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 88.47% | 92.67% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.07% | 95.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.26% | 99.23% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.94% | 93.99% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.08% | 92.62% |
| CHEMBL3891 | P07384 | Calpain 1 | 81.71% | 93.04% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.37% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.31% | 89.63% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162860355 |
| LOTUS | LTS0224791 |
| wikiData | Q105340430 |