1,6-dimethyl-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile
| Internal ID | 1a815207-ac06-4be4-bcaf-be389a3a8178 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 1,6-dimethyl-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H31NO/c1-14(2)6-9-19-21(5,23-19)18-10-11-20(4,13-22)17-8-7-15(3)12-16(17)18/h6,12,16-19H,7-11H2,1-5H3 |
| InChI Key | GHOPXAFGYLWGTH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H31NO |
| Molecular Weight | 313.50 g/mol |
| Exact Mass | 313.240564612 g/mol |
| Topological Polar Surface Area (TPSA) | 36.30 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 5.41 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1,6-dimethyl-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile](https://plantaedb.com/storage/docs/compounds/2023/11/32cd8920-83f0-11ee-b5c7-dd635fc0986a.jpg "2D Structure of 1,6-dimethyl-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-carbonitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7858 | 78.58% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.3563 | 35.63% |
| OATP2B1 inhibitior | - | 0.8618 | 86.18% |
| OATP1B1 inhibitior | + | 0.8614 | 86.14% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6918 | 69.18% |
| P-glycoprotein inhibitior | - | 0.6088 | 60.88% |
| P-glycoprotein substrate | - | 0.7788 | 77.88% |
| CYP3A4 substrate | + | 0.6592 | 65.92% |
| CYP2C9 substrate | - | 0.7947 | 79.47% |
| CYP2D6 substrate | - | 0.7410 | 74.10% |
| CYP3A4 inhibition | - | 0.7151 | 71.51% |
| CYP2C9 inhibition | - | 0.5284 | 52.84% |
| CYP2C19 inhibition | + | 0.5617 | 56.17% |
| CYP2D6 inhibition | - | 0.9283 | 92.83% |
| CYP1A2 inhibition | - | 0.5123 | 51.23% |
| CYP2C8 inhibition | + | 0.4757 | 47.57% |
| CYP inhibitory promiscuity | + | 0.7252 | 72.52% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.6314 | 63.14% |
| Eye corrosion | - | 0.9746 | 97.46% |
| Eye irritation | - | 0.9551 | 95.51% |
| Skin irritation | - | 0.6861 | 68.61% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.7670 | 76.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6645 | 66.45% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5065 | 50.65% |
| skin sensitisation | + | 0.5583 | 55.83% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | - | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.6921 | 69.21% |
| Acute Oral Toxicity (c) | III | 0.6408 | 64.08% |
| Estrogen receptor binding | + | 0.7343 | 73.43% |
| Androgen receptor binding | + | 0.7150 | 71.50% |
| Thyroid receptor binding | + | 0.7294 | 72.94% |
| Glucocorticoid receptor binding | + | 0.7208 | 72.08% |
| Aromatase binding | - | 0.5446 | 54.46% |
| PPAR gamma | + | 0.7739 | 77.39% |
| Honey bee toxicity | - | 0.7211 | 72.11% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9729 | 97.29% |
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 | 97.33% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.80% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.50% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.88% | 96.43% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.06% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.57% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.03% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.53% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.10% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.92% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.84% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.83% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.52% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.16% | 96.61% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.30% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.67% | 97.50% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.58% | 97.28% |
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 | 163052237 |
| LOTUS | LTS0136866 |
| wikiData | Q105008647 |