3,9-Dihydroxy-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepin-6-one
| Internal ID | 03da0b22-2770-4d03-b4f8-226845108b0c |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | CCCCC(=O)C1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CCC |
| SMILES (Isomeric) | CCCCC(=O)C1=C2C(=CC(=C1)O)OC3=C(C=C(C=C3OC2=O)O)CCC |
| InChI | InChI=1S/C21H22O6/c1-3-5-7-16(24)15-9-14(23)10-17-19(15)21(25)27-18-11-13(22)8-12(6-4-2)20(18)26-17/h8-11,22-23H,3-7H2,1-2H3 |
| InChI Key | UTCAPKNZOXKVCO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H22O6 |
| Molecular Weight | 370.40 g/mol |
| Exact Mass | 370.14163842 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 4.75 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,9-Dihydroxy-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepin-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/39-dihydroxy-7-pentanoyl-1-propylbenzob14benzodioxepin-6-one.jpg "2D Structure of 3,9-Dihydroxy-7-pentanoyl-1-propylbenzo[b][1,4]benzodioxepin-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9102 | 91.02% |
| Caco-2 | + | 0.6274 | 62.74% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7002 | 70.02% |
| OATP2B1 inhibitior | - | 0.5753 | 57.53% |
| OATP1B1 inhibitior | - | 0.3641 | 36.41% |
| OATP1B3 inhibitior | + | 0.8097 | 80.97% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5790 | 57.90% |
| P-glycoprotein inhibitior | - | 0.5369 | 53.69% |
| P-glycoprotein substrate | - | 0.7432 | 74.32% |
| CYP3A4 substrate | + | 0.5161 | 51.61% |
| CYP2C9 substrate | + | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.8991 | 89.91% |
| CYP2C9 inhibition | - | 0.6838 | 68.38% |
| CYP2C19 inhibition | - | 0.7792 | 77.92% |
| CYP2D6 inhibition | - | 0.8735 | 87.35% |
| CYP1A2 inhibition | - | 0.6298 | 62.98% |
| CYP2C8 inhibition | + | 0.6367 | 63.67% |
| CYP inhibitory promiscuity | - | 0.8690 | 86.90% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6406 | 64.06% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | + | 0.5232 | 52.32% |
| Skin irritation | - | 0.7306 | 73.06% |
| Skin corrosion | - | 0.8793 | 87.93% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6689 | 66.89% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5459 | 54.59% |
| skin sensitisation | - | 0.8576 | 85.76% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6244 | 62.44% |
| Acute Oral Toxicity (c) | III | 0.4617 | 46.17% |
| Estrogen receptor binding | + | 0.7893 | 78.93% |
| Androgen receptor binding | + | 0.6204 | 62.04% |
| Thyroid receptor binding | - | 0.6110 | 61.10% |
| Glucocorticoid receptor binding | + | 0.8483 | 84.83% |
| Aromatase binding | + | 0.6504 | 65.04% |
| PPAR gamma | + | 0.8079 | 80.79% |
| Honey bee toxicity | - | 0.9318 | 93.18% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.63% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 98.38% | 95.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.85% | 86.33% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.63% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.49% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.54% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.97% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.66% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.79% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.51% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.26% | 90.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 80.94% | 89.63% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.91% | 82.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162845343 |
| LOTUS | LTS0144135 |
| wikiData | Q105278680 |