7-methyl-1-(6-methylhept-5-en-2-yl)-4-methylidene-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
| Internal ID | 1bf236b9-922e-41c9-8eda-8955afc5c39a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Biflorane and serrulatane diterpenoids |
| IUPAC Name | 7-methyl-1-(6-methylhept-5-en-2-yl)-4-methylidene-2,3,4a,5,6,8a-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/h7,13,16,18-20H,5-6,8-12H2,1-4H3 |
| InChI Key | JMUSJUUKPWCCDS-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 | 6.30 |
| 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 | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.9000 | 90.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.4668 | 46.68% |
| OATP2B1 inhibitior | - | 0.8568 | 85.68% |
| OATP1B1 inhibitior | + | 0.8757 | 87.57% |
| OATP1B3 inhibitior | + | 0.9055 | 90.55% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5191 | 51.91% |
| P-glycoprotein inhibitior | - | 0.7175 | 71.75% |
| P-glycoprotein substrate | - | 0.7873 | 78.73% |
| CYP3A4 substrate | + | 0.5232 | 52.32% |
| CYP2C9 substrate | - | 0.7977 | 79.77% |
| CYP2D6 substrate | - | 0.6973 | 69.73% |
| CYP3A4 inhibition | - | 0.8954 | 89.54% |
| CYP2C9 inhibition | - | 0.7281 | 72.81% |
| CYP2C19 inhibition | - | 0.6498 | 64.98% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | - | 0.6217 | 62.17% |
| CYP2C8 inhibition | - | 0.9026 | 90.26% |
| CYP inhibitory promiscuity | + | 0.5407 | 54.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.4783 | 47.83% |
| Eye corrosion | - | 0.8602 | 86.02% |
| Eye irritation | - | 0.7744 | 77.44% |
| Skin irritation | - | 0.5826 | 58.26% |
| Skin corrosion | - | 0.9286 | 92.86% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6835 | 68.35% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6255 | 62.55% |
| skin sensitisation | + | 0.8749 | 87.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.8433 | 84.33% |
| Estrogen receptor binding | - | 0.7487 | 74.87% |
| Androgen receptor binding | + | 0.6025 | 60.25% |
| Thyroid receptor binding | - | 0.5802 | 58.02% |
| Glucocorticoid receptor binding | + | 0.6278 | 62.78% |
| Aromatase binding | - | 0.8309 | 83.09% |
| PPAR gamma | - | 0.5072 | 50.72% |
| Honey bee toxicity | - | 0.9087 | 90.87% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 | 92.90% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.37% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.35% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.93% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.03% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.47% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.66% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.18% | 95.56% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.65% | 96.47% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.56% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 14059489 |
| LOTUS | LTS0247796 |
| wikiData | Q105131679 |