Benzyl 3,10-dihydroxy-9-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate
| Internal ID | 322e86cf-c1d3-4dd8-a1d4-8755ab42c164 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | benzyl 3,10-dihydroxy-9-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate |
| SMILES (Canonical) | CCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3O)OC)CC(=O)CCCCC)C(=O)O2)O)C(=O)OCC4=CC=CC=C4 |
| SMILES (Isomeric) | CCCCCC1=C(C(=CC2=C1OC3=C(C(=CC(=C3O)OC)CC(=O)CCCCC)C(=O)O2)O)C(=O)OCC4=CC=CC=C4 |
| InChI | InChI=1S/C34H38O9/c1-4-6-9-15-23(35)17-22-18-26(40-3)30(37)32-28(22)34(39)42-27-19-25(36)29(24(31(27)43-32)16-10-7-5-2)33(38)41-20-21-13-11-8-12-14-21/h8,11-14,18-19,36-37H,4-7,9-10,15-17,20H2,1-3H3 |
| InChI Key | WSTUBBCIXYUDSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H38O9 |
| Molecular Weight | 590.70 g/mol |
| Exact Mass | 590.25158279 g/mol |
| Topological Polar Surface Area (TPSA) | 129.00 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.21 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
![2D Structure of Benzyl 3,10-dihydroxy-9-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f20fc650-85cd-11ee-aec1-eded02d4a459.jpg "2D Structure of Benzyl 3,10-dihydroxy-9-methoxy-6-oxo-7-(2-oxoheptyl)-1-pentylbenzo[b][1,4]benzodioxepine-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9117 | 91.17% |
| Caco-2 | - | 0.8023 | 80.23% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8025 | 80.25% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.6905 | 69.05% |
| OATP1B3 inhibitior | - | 0.3292 | 32.92% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9804 | 98.04% |
| P-glycoprotein inhibitior | + | 0.8776 | 87.76% |
| P-glycoprotein substrate | + | 0.5121 | 51.21% |
| CYP3A4 substrate | + | 0.6893 | 68.93% |
| CYP2C9 substrate | + | 0.8148 | 81.48% |
| CYP2D6 substrate | - | 0.8476 | 84.76% |
| CYP3A4 inhibition | - | 0.6439 | 64.39% |
| CYP2C9 inhibition | - | 0.8126 | 81.26% |
| CYP2C19 inhibition | - | 0.5746 | 57.46% |
| CYP2D6 inhibition | - | 0.9351 | 93.51% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | + | 0.9341 | 93.41% |
| CYP inhibitory promiscuity | - | 0.8379 | 83.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.8649 | 86.49% |
| Skin irritation | - | 0.8315 | 83.15% |
| Skin corrosion | - | 0.9597 | 95.97% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4453 | 44.53% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.9033 | 90.33% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.7270 | 72.70% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.4093 | 40.93% |
| Estrogen receptor binding | + | 0.8254 | 82.54% |
| Androgen receptor binding | + | 0.7627 | 76.27% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | + | 0.7712 | 77.12% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.6474 | 64.74% |
| Honey bee toxicity | - | 0.8434 | 84.34% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5850 | 58.50% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 99.82% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 99.56% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 99.36% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 98.42% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.62% | 99.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 97.51% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.51% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.58% | 94.73% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.04% | 92.08% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 89.97% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.92% | 94.45% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 89.73% | 91.71% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.15% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.39% | 99.23% |
| CHEMBL3891 | P07384 | Calpain 1 | 85.96% | 93.04% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.34% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.46% | 89.00% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 82.23% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162877315 |
| LOTUS | LTS0061566 |
| wikiData | Q105312101 |