(6R)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one
| Internal ID | cf3e29fb-a6dd-4d0e-840d-6af637e7afcd |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines > Dibenzoxepines |
| IUPAC Name | (6R)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one |
| SMILES (Canonical) | CC1=CC(=C2C(=C1OCC=C(C)C)C(OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)O |
| SMILES (Isomeric) | CC1=CC(=C2C(=C1OCC=C(C)C)[C@@H](OC3=C(C2=O)C(=C(C=C3)CC=C(C)C)O)O)O |
| InChI | InChI=1S/C25H28O6/c1-13(2)6-7-16-8-9-18-20(22(16)27)23(28)19-17(26)12-15(5)24(21(19)25(29)31-18)30-11-10-14(3)4/h6,8-10,12,25-27,29H,7,11H2,1-5H3/t25-/m1/s1 |
| InChI Key | WFHNNILBVLUOKP-RUZDIDTESA-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 | 5.90 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6R)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one](https://plantaedb.com/storage/docs/compounds/2023/11/40db7170-8724-11ee-a8df-598e263e0d94.jpg "2D Structure of (6R)-1,6,10-trihydroxy-8-methyl-7-(3-methylbut-2-enoxy)-2-(3-methylbut-2-enyl)-6H-benzo[c][1]benzoxepin-11-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | - | 0.5588 | 55.88% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7926 | 79.26% |
| OATP2B1 inhibitior | - | 0.7178 | 71.78% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.8120 | 81.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9398 | 93.98% |
| P-glycoprotein inhibitior | + | 0.6627 | 66.27% |
| P-glycoprotein substrate | - | 0.7894 | 78.94% |
| CYP3A4 substrate | + | 0.5877 | 58.77% |
| CYP2C9 substrate | - | 0.6112 | 61.12% |
| CYP2D6 substrate | - | 0.8034 | 80.34% |
| CYP3A4 inhibition | - | 0.8321 | 83.21% |
| CYP2C9 inhibition | + | 0.7777 | 77.77% |
| CYP2C19 inhibition | + | 0.8439 | 84.39% |
| CYP2D6 inhibition | - | 0.7169 | 71.69% |
| CYP1A2 inhibition | + | 0.9187 | 91.87% |
| CYP2C8 inhibition | + | 0.5475 | 54.75% |
| CYP inhibitory promiscuity | + | 0.7731 | 77.31% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.6946 | 69.46% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8072 | 80.72% |
| Skin irritation | - | 0.7953 | 79.53% |
| Skin corrosion | - | 0.9669 | 96.69% |
| Ames mutagenesis | + | 0.6746 | 67.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3674 | 36.74% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7087 | 70.87% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6724 | 67.24% |
| Acute Oral Toxicity (c) | III | 0.6024 | 60.24% |
| Estrogen receptor binding | + | 0.7774 | 77.74% |
| Androgen receptor binding | + | 0.6692 | 66.92% |
| Thyroid receptor binding | + | 0.5655 | 56.55% |
| Glucocorticoid receptor binding | + | 0.8500 | 85.00% |
| Aromatase binding | - | 0.5063 | 50.63% |
| PPAR gamma | + | 0.7916 | 79.16% |
| Honey bee toxicity | - | 0.8232 | 82.32% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 99.23% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.86% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.62% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.58% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.49% | 94.45% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 91.04% | 94.80% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 90.76% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.84% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.81% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.30% | 93.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.00% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.81% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.76% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.39% | 99.23% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.55% | 97.21% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.89% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.85% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.84% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 92448029 |
| LOTUS | LTS0198519 |
| wikiData | Q105303897 |