7-methyl-10-(6-methylhept-5-en-2-yl)-5,8,9,10-tetrahydro-4H-cyclonona[c]furan
| Internal ID | 653cee03-43e9-4f35-b730-bd7e08a52936 |
| Taxonomy | Organoheterocyclic compounds > Heteroaromatic compounds |
| IUPAC Name | 7-methyl-10-(6-methylhept-5-en-2-yl)-5,8,9,10-tetrahydro-4H-cyclonona[c]furan |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-15(2)7-5-9-17(4)19-12-11-16(3)8-6-10-18-13-21-14-20(18)19/h7-8,13-14,17,19H,5-6,9-12H2,1-4H3 |
| InChI Key | GMTKEPFGCNZLDV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 6.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 7-methyl-10-(6-methylhept-5-en-2-yl)-5,8,9,10-tetrahydro-4H-cyclonona[c]furan](https://plantaedb.com/storage/docs/compounds/2023/11/7-methyl-10-6-methylhept-5-en-2-yl-58910-tetrahydro-4h-cyclononacfuran.jpg "2D Structure of 7-methyl-10-(6-methylhept-5-en-2-yl)-5,8,9,10-tetrahydro-4H-cyclonona[c]furan")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.9458 | 94.58% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.3149 | 31.49% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8933 | 89.33% |
| OATP1B3 inhibitior | + | 0.9534 | 95.34% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8504 | 85.04% |
| P-glycoprotein inhibitior | - | 0.4297 | 42.97% |
| P-glycoprotein substrate | - | 0.7316 | 73.16% |
| CYP3A4 substrate | + | 0.5398 | 53.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3709 | 37.09% |
| CYP3A4 inhibition | - | 0.9273 | 92.73% |
| CYP2C9 inhibition | - | 0.6311 | 63.11% |
| CYP2C19 inhibition | + | 0.5977 | 59.77% |
| CYP2D6 inhibition | - | 0.8556 | 85.56% |
| CYP1A2 inhibition | + | 0.7200 | 72.00% |
| CYP2C8 inhibition | - | 0.8589 | 85.89% |
| CYP inhibitory promiscuity | + | 0.6162 | 61.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.4728 | 47.28% |
| Eye corrosion | - | 0.8987 | 89.87% |
| Eye irritation | - | 0.9073 | 90.73% |
| Skin irritation | - | 0.5184 | 51.84% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8975 | 89.75% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5157 | 51.57% |
| skin sensitisation | + | 0.7717 | 77.17% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.6286 | 62.86% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.6440 | 64.40% |
| Acute Oral Toxicity (c) | III | 0.7254 | 72.54% |
| Estrogen receptor binding | - | 0.7737 | 77.37% |
| Androgen receptor binding | + | 0.5421 | 54.21% |
| Thyroid receptor binding | + | 0.5434 | 54.34% |
| Glucocorticoid receptor binding | - | 0.5420 | 54.20% |
| Aromatase binding | - | 0.7464 | 74.64% |
| PPAR gamma | + | 0.5354 | 53.54% |
| Honey bee toxicity | - | 0.9070 | 90.70% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 | 94.42% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.91% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.55% | 93.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.93% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.94% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.75% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.22% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.43% | 96.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.75% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.98% | 90.71% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.62% | 93.99% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.97% | 94.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.91% | 97.09% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 81.24% | 83.10% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.46% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.23% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052000 |
| LOTUS | LTS0050293 |
| wikiData | Q105012165 |