4-methyl-1-(6-methylhept-5-en-2-yl)-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalene
| Internal ID | 431407cc-38ee-465c-a0af-0a8129cee66f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 4-methyl-1-(6-methylhept-5-en-2-yl)-7-methylidene-2,3,4,4a,5,6-hexahydro-1H-naphthalene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32/c1-14(2)7-6-8-16(4)19-12-10-17(5)18-11-9-15(3)13-20(18)19/h7,13,16-19H,3,6,8-12H2,1-2,4-5H3 |
| InChI Key | DTMNMDQQDKQKIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32 |
| Molecular Weight | 272.50 g/mol |
| Exact Mass | 272.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.31 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.8717 | 87.17% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4739 | 47.39% |
| OATP2B1 inhibitior | - | 0.8606 | 86.06% |
| OATP1B1 inhibitior | + | 0.8926 | 89.26% |
| OATP1B3 inhibitior | + | 0.9110 | 91.10% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4677 | 46.77% |
| P-glycoprotein inhibitior | - | 0.6923 | 69.23% |
| P-glycoprotein substrate | - | 0.6606 | 66.06% |
| CYP3A4 substrate | + | 0.5154 | 51.54% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7357 | 73.57% |
| CYP3A4 inhibition | - | 0.9065 | 90.65% |
| CYP2C9 inhibition | - | 0.6698 | 66.98% |
| CYP2C19 inhibition | - | 0.6252 | 62.52% |
| CYP2D6 inhibition | - | 0.9183 | 91.83% |
| CYP1A2 inhibition | - | 0.6322 | 63.22% |
| CYP2C8 inhibition | - | 0.9019 | 90.19% |
| CYP inhibitory promiscuity | + | 0.5261 | 52.61% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4787 | 47.87% |
| Eye corrosion | - | 0.8836 | 88.36% |
| Eye irritation | - | 0.7965 | 79.65% |
| Skin irritation | - | 0.6488 | 64.88% |
| Skin corrosion | - | 0.9373 | 93.73% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7433 | 74.33% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5050 | 50.50% |
| skin sensitisation | + | 0.8379 | 83.79% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.8810 | 88.10% |
| Acute Oral Toxicity (c) | III | 0.8341 | 83.41% |
| Estrogen receptor binding | - | 0.6312 | 63.12% |
| Androgen receptor binding | + | 0.5376 | 53.76% |
| Thyroid receptor binding | + | 0.5287 | 52.87% |
| Glucocorticoid receptor binding | + | 0.7088 | 70.88% |
| Aromatase binding | - | 0.7528 | 75.28% |
| PPAR gamma | - | 0.6042 | 60.42% |
| Honey bee toxicity | - | 0.8868 | 88.68% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 96.79% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.03% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.43% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.77% | 96.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.26% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.97% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.97% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.68% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.49% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.01% | 86.33% |
| CHEMBL344 | Q99705 | Melanin-concentrating hormone receptor 1 | 82.71% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 21029322 |
| LOTUS | LTS0107770 |
| wikiData | Q104988883 |