4,9-Dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole
| Internal ID | 98f146ee-d793-4ba7-95d3-ca069faf0166 |
| 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]benzoxazole |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H29NO/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/h7,11-12,14-15,17H,6,8-10H2,1-5H3 |
| InChI Key | HXPRVILAXUEVFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H29NO |
| Molecular Weight | 311.50 g/mol |
| Exact Mass | 311.224914549 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.50 |
| 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]benzoxazole](https://plantaedb.com/storage/docs/compounds/2023/11/49-dimethyl-6-6-methylhept-5-en-2-yl-6789-tetrahydrobenzog13benzoxazole.jpg "2D Structure of 4,9-Dimethyl-6-(6-methylhept-5-en-2-yl)-6,7,8,9-tetrahydrobenzo[g][1,3]benzoxazole")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.7708 | 77.08% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Plasma membrane | 0.5300 | 53.00% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9089 | 90.89% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.7312 | 73.12% |
| P-glycoprotein inhibitior | - | 0.5158 | 51.58% |
| P-glycoprotein substrate | - | 0.5839 | 58.39% |
| CYP3A4 substrate | + | 0.5663 | 56.63% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7628 | 76.28% |
| CYP3A4 inhibition | - | 0.7547 | 75.47% |
| CYP2C9 inhibition | + | 0.5504 | 55.04% |
| CYP2C19 inhibition | + | 0.6991 | 69.91% |
| CYP2D6 inhibition | - | 0.7703 | 77.03% |
| CYP1A2 inhibition | + | 0.8303 | 83.03% |
| CYP2C8 inhibition | - | 0.7914 | 79.14% |
| CYP inhibitory promiscuity | + | 0.9204 | 92.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5870 | 58.70% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9698 | 96.98% |
| Skin irritation | - | 0.7096 | 70.96% |
| Skin corrosion | - | 0.9131 | 91.31% |
| Ames mutagenesis | + | 0.5463 | 54.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9212 | 92.12% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6040 | 60.40% |
| skin sensitisation | - | 0.7030 | 70.30% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8550 | 85.50% |
| Acute Oral Toxicity (c) | III | 0.6871 | 68.71% |
| Estrogen receptor binding | - | 0.7770 | 77.70% |
| Androgen receptor binding | + | 0.7686 | 76.86% |
| Thyroid receptor binding | + | 0.6295 | 62.95% |
| Glucocorticoid receptor binding | + | 0.5825 | 58.25% |
| Aromatase binding | - | 0.5738 | 57.38% |
| PPAR gamma | + | 0.5480 | 54.80% |
| Honey bee toxicity | - | 0.8959 | 89.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9810 | 98.10% |
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 | 94.65% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.74% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 90.56% | 99.18% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.01% | 94.73% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.30% | 92.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.22% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.11% | 95.89% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 86.57% | 93.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.28% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 85.16% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.22% | 99.17% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 83.49% | 95.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.34% | 86.33% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 82.91% | 89.62% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.12% | 93.65% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.89% | 85.14% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 81.18% | 92.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.00% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.94% | 96.09% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.01% | 95.34% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73761122 |
| LOTUS | LTS0229069 |
| wikiData | Q105035103 |