3,8-Dihydroxy-1-pentanoyl-6-pentyl-11H-dibenzo(b,e)(1,4)dioxepin-11-one
| Internal ID | c6883cd7-a043-454c-81b2-b746bb3d9915 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | 3,9-dihydroxy-7-pentanoyl-1-pentylbenzo[b][1,4]benzodioxepin-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H26O6/c1-3-5-7-8-14-10-15(24)13-20-22(14)28-19-12-16(25)11-17(18(26)9-6-4-2)21(19)23(27)29-20/h10-13,24-25H,3-9H2,1-2H3 |
| InChI Key | ZSMRNRJMUKTCNH-UHFFFAOYSA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C23H26O6 |
| Molecular Weight | 398.40 g/mol |
| Exact Mass | 398.17293854 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.53 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| NORLOBARIC ACID, DECARBOXY- |
| 6320-33-8 |
| 3,8-Dihydroxy-1-pentanoyl-6-pentyl-11H-dibenzo(b,e)(1,4)dioxepin-11-one |
| NSC31867 |
| NSC-31867 |
| 31ZCZ5MZ7B |
| CHEMBL368810 |
| 3,8-Dihydroxy-1-pentanoyl-6-pentyl-11H-dibenzo[b,e][1,4]dioxepin-11-one |
| NSC 31867 |
| UNII-31ZCZ5MZ7B |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9161 | 91.61% |
| Caco-2 | - | 0.5141 | 51.41% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7107 | 71.07% |
| OATP2B1 inhibitior | - | 0.5731 | 57.31% |
| OATP1B1 inhibitior | - | 0.3674 | 36.74% |
| OATP1B3 inhibitior | - | 0.2690 | 26.90% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5666 | 56.66% |
| P-glycoprotein inhibitior | + | 0.5870 | 58.70% |
| P-glycoprotein substrate | - | 0.7404 | 74.04% |
| CYP3A4 substrate | + | 0.5373 | 53.73% |
| CYP2C9 substrate | + | 0.6198 | 61.98% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.8334 | 83.34% |
| CYP2C9 inhibition | - | 0.7131 | 71.31% |
| CYP2C19 inhibition | - | 0.7006 | 70.06% |
| CYP2D6 inhibition | - | 0.8842 | 88.42% |
| CYP1A2 inhibition | - | 0.5586 | 55.86% |
| CYP2C8 inhibition | + | 0.6503 | 65.03% |
| CYP inhibitory promiscuity | - | 0.8415 | 84.15% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.6463 | 64.63% |
| Skin irritation | - | 0.7289 | 72.89% |
| Skin corrosion | - | 0.8937 | 89.37% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7595 | 75.95% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.6135 | 61.35% |
| skin sensitisation | - | 0.8672 | 86.72% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.6161 | 61.61% |
| Acute Oral Toxicity (c) | III | 0.4465 | 44.65% |
| Estrogen receptor binding | + | 0.7727 | 77.27% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | - | 0.5945 | 59.45% |
| Glucocorticoid receptor binding | + | 0.8082 | 80.82% |
| Aromatase binding | + | 0.6066 | 60.66% |
| PPAR gamma | + | 0.8149 | 81.49% |
| Honey bee toxicity | - | 0.9272 | 92.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5750 | 57.50% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 98.75% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.52% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 97.45% | 95.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.61% | 89.63% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 92.29% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.51% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.17% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.86% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.81% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.87% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.83% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.72% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.21% | 90.71% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.10% | 92.08% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 80.91% | 82.38% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.13% | 98.75% |
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 | 233380 |
| LOTUS | LTS0121907 |
| wikiData | Q83087706 |