(6S)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-3-enyl)-6H-benzo[c][1]benzoxepin-11-one
| Internal ID | a513e2d6-c693-435d-bfc0-643052a9a49b |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | (6S)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-3-enyl)-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-17(26)20-22(28)19-18(27)12-15(5)23(30-11-10-14(3)4)21(19)25(29)31-24(16)20/h8-10,12,25-27,29H,1,6-7,11H2,2-5H3/t25-/m0/s1 |
| InChI Key | GRPVYWPUUSPFJO-VWLOTQADSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H28O6 |
| Molecular Weight | 424.50 g/mol |
| Exact Mass | 424.18858861 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (6S)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-3-enyl)-6H-benzo[c][1]benzoxepin-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/e83de570-8531-11ee-9221-35284ce96587.jpg "2D Structure of (6S)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-4-(3-methylbut-3-enyl)-6H-benzo[c][1]benzoxepin-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9851 | 98.51% |
| Caco-2 | - | 0.5335 | 53.35% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7572 | 75.72% |
| OATP2B1 inhibitior | - | 0.7218 | 72.18% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.8257 | 82.57% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7067 | 70.67% |
| P-glycoprotein inhibitior | + | 0.6170 | 61.70% |
| P-glycoprotein substrate | - | 0.7205 | 72.05% |
| CYP3A4 substrate | + | 0.6317 | 63.17% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8034 | 80.34% |
| CYP3A4 inhibition | - | 0.6826 | 68.26% |
| CYP2C9 inhibition | + | 0.7503 | 75.03% |
| CYP2C19 inhibition | + | 0.8004 | 80.04% |
| CYP2D6 inhibition | - | 0.6970 | 69.70% |
| CYP1A2 inhibition | + | 0.9130 | 91.30% |
| CYP2C8 inhibition | + | 0.6031 | 60.31% |
| CYP inhibitory promiscuity | + | 0.6247 | 62.47% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6900 | 69.00% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.7114 | 71.14% |
| Skin irritation | - | 0.7703 | 77.03% |
| Skin corrosion | - | 0.9471 | 94.71% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6978 | 69.78% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6987 | 69.87% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5938 | 59.38% |
| Acute Oral Toxicity (c) | III | 0.5632 | 56.32% |
| Estrogen receptor binding | + | 0.6485 | 64.85% |
| Androgen receptor binding | + | 0.6875 | 68.75% |
| Thyroid receptor binding | + | 0.5970 | 59.70% |
| Glucocorticoid receptor binding | + | 0.8373 | 83.73% |
| Aromatase binding | + | 0.5483 | 54.83% |
| PPAR gamma | + | 0.7854 | 78.54% |
| Honey bee toxicity | - | 0.7322 | 73.22% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.23% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.45% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 96.94% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.96% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.69% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.50% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.81% | 99.15% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.89% | 94.80% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.90% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.49% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.46% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.31% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.61% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.56% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.02% | 99.23% |
| CHEMBL240 | Q12809 | HERG | 82.60% | 89.76% |
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 | 162946504 |
| LOTUS | LTS0105336 |
| wikiData | Q105016336 |