4,9-Dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole
| Internal ID | 2557ffd1-ad82-49d9-a748-fe40277bd2c2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,9-dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O2/c1-13(2)7-6-8-14(3)17-10-9-15(4)19-18(17)11-16(5)20-21(19)23-12-22-20/h7,11,14-15,17H,6,8-10,12H2,1-5H3 |
| InChI Key | PZSSCOPAGSWYOH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O2 |
| Molecular Weight | 314.50 g/mol |
| Exact Mass | 314.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.09 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,9-Dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole](https://plantaedb.com/storage/docs/compounds/2023/11/49-dimethyl-6-6-methylhept-5-en-2-yl-6789-tetrahydrobenzog13benzodioxole.jpg "2D Structure of 4,9-Dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzodioxole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.9190 | 91.90% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5815 | 58.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9058 | 90.58% |
| OATP1B3 inhibitior | + | 0.9230 | 92.30% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.6817 | 68.17% |
| P-glycoprotein inhibitior | - | 0.4879 | 48.79% |
| P-glycoprotein substrate | - | 0.6262 | 62.62% |
| CYP3A4 substrate | + | 0.5220 | 52.20% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.6688 | 66.88% |
| CYP3A4 inhibition | + | 0.7424 | 74.24% |
| CYP2C9 inhibition | + | 0.6509 | 65.09% |
| CYP2C19 inhibition | + | 0.8092 | 80.92% |
| CYP2D6 inhibition | + | 0.5989 | 59.89% |
| CYP1A2 inhibition | + | 0.8040 | 80.40% |
| CYP2C8 inhibition | - | 0.8757 | 87.57% |
| CYP inhibitory promiscuity | + | 0.8748 | 87.48% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5240 | 52.40% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.8839 | 88.39% |
| Skin irritation | - | 0.7356 | 73.56% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6756 | 67.56% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6322 | 63.22% |
| skin sensitisation | - | 0.5322 | 53.22% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8384 | 83.84% |
| Acute Oral Toxicity (c) | III | 0.7150 | 71.50% |
| Estrogen receptor binding | - | 0.6108 | 61.08% |
| Androgen receptor binding | + | 0.7257 | 72.57% |
| Thyroid receptor binding | + | 0.6354 | 63.54% |
| Glucocorticoid receptor binding | + | 0.5974 | 59.74% |
| Aromatase binding | - | 0.6867 | 68.67% |
| PPAR gamma | + | 0.5660 | 56.60% |
| Honey bee toxicity | - | 0.9000 | 90.00% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9972 | 99.72% |
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 | 96.83% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.15% | 98.95% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 90.89% | 89.62% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 87.22% | 90.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.10% | 95.89% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.48% | 99.18% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.29% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.52% | 94.73% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.37% | 93.18% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.10% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.80% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.77% | 92.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.51% | 94.45% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.38% | 86.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.93% | 96.47% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.90% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 83.88% | 93.40% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.75% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.55% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.20% | 86.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.28% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73193261 |
| LOTUS | LTS0117063 |
| wikiData | Q105217102 |