6-(2,6-Dimethylhepta-1,5-dienyl)-4-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-8,8-dioxo-6,9,10,11-tetrahydrochromeno[4,3-g][1,4]benzothiazine-7,12-dione
| Internal ID | 2c381528-aecc-426d-ac16-d375d10b3eb6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Aromatic monoterpenoids |
| IUPAC Name | 6-(2,6-dimethylhepta-1,5-dienyl)-4-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-8,8-dioxo-6,9,10,11-tetrahydrochromeno[4,3-g][1,4]benzothiazine-7,12-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H41NO6S/c1-20(2)9-7-11-22(5)13-14-24-18-25(36)19-26-28-29(27(41-33(24)26)17-23(6)12-8-10-21(3)4)32(38)34-30(31(28)37)35-15-16-42(34,39)40/h9-10,13,17-19,27,35-36H,7-8,11-12,14-16H2,1-6H3 |
| InChI Key | QDJNMAHTJHYJNV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H41NO6S |
| Molecular Weight | 591.80 g/mol |
| Exact Mass | 591.26545920 g/mol |
| Topological Polar Surface Area (TPSA) | 118.00 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.22 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-(2,6-Dimethylhepta-1,5-dienyl)-4-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-8,8-dioxo-6,9,10,11-tetrahydrochromeno[4,3-g][1,4]benzothiazine-7,12-dione](https://plantaedb.com/storage/docs/compounds/2023/11/d12beef0-7f81-11ee-9f25-931810d26f73.jpg "2D Structure of 6-(2,6-Dimethylhepta-1,5-dienyl)-4-(3,7-dimethylocta-2,6-dienyl)-2-hydroxy-8,8-dioxo-6,9,10,11-tetrahydrochromeno[4,3-g][1,4]benzothiazine-7,12-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | - | 0.8047 | 80.47% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.4265 | 42.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8432 | 84.32% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9539 | 95.39% |
| P-glycoprotein inhibitior | + | 0.8607 | 86.07% |
| P-glycoprotein substrate | + | 0.5625 | 56.25% |
| CYP3A4 substrate | + | 0.6376 | 63.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | + | 0.6576 | 65.76% |
| CYP2C9 inhibition | - | 0.6960 | 69.60% |
| CYP2C19 inhibition | - | 0.6230 | 62.30% |
| CYP2D6 inhibition | - | 0.8181 | 81.81% |
| CYP1A2 inhibition | - | 0.6848 | 68.48% |
| CYP2C8 inhibition | - | 0.5589 | 55.89% |
| CYP inhibitory promiscuity | - | 0.7149 | 71.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Non-required | 0.5796 | 57.96% |
| Eye corrosion | - | 0.9794 | 97.94% |
| Eye irritation | - | 0.9274 | 92.74% |
| Skin irritation | - | 0.7595 | 75.95% |
| Skin corrosion | - | 0.9103 | 91.03% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4512 | 45.12% |
| Micronuclear | + | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.6149 | 61.49% |
| Acute Oral Toxicity (c) | III | 0.6126 | 61.26% |
| Estrogen receptor binding | + | 0.7291 | 72.91% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.5754 | 57.54% |
| Glucocorticoid receptor binding | + | 0.7328 | 73.28% |
| Aromatase binding | + | 0.5794 | 57.94% |
| PPAR gamma | + | 0.7229 | 72.29% |
| Honey bee toxicity | - | 0.7398 | 73.98% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9679 | 96.79% |
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 | 98.55% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.76% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.57% | 97.09% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 94.95% | 93.10% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 92.57% | 94.73% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 92.56% | 98.59% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.56% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.89% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.07% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.03% | 99.23% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.57% | 96.12% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.07% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.52% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.41% | 99.17% |
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 | 72799561 |
| LOTUS | LTS0050674 |
| wikiData | Q105218844 |