1,4a-Dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-amine
| Internal ID | d8c3b6ab-0fe0-4a43-905d-950117c7af8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids |
| IUPAC Name | 1,4a-dimethyl-7-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-amine |
| SMILES (Canonical) | CC(=C)C1CCC2(CCCC(C2C1)(C)N)C |
| SMILES (Isomeric) | CC(=C)C1CCC2(CCCC(C2C1)(C)N)C |
| InChI | InChI=1S/C15H27N/c1-11(2)12-6-9-14(3)7-5-8-15(4,16)13(14)10-12/h12-13H,1,5-10,16H2,2-4H3 |
| InChI Key | IEHDMDFZDJQIHW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27N |
| Molecular Weight | 221.38 g/mol |
| Exact Mass | 221.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 26.00 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | + | 0.7403 | 74.03% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.8822 | 88.22% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.9482 | 94.82% |
| OATP1B3 inhibitior | + | 0.9248 | 92.48% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7815 | 78.15% |
| P-glycoprotein inhibitior | - | 0.9194 | 91.94% |
| P-glycoprotein substrate | - | 0.8127 | 81.27% |
| CYP3A4 substrate | + | 0.5228 | 52.28% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | + | 0.4381 | 43.81% |
| CYP3A4 inhibition | - | 0.7669 | 76.69% |
| CYP2C9 inhibition | - | 0.7522 | 75.22% |
| CYP2C19 inhibition | - | 0.7614 | 76.14% |
| CYP2D6 inhibition | - | 0.8549 | 85.49% |
| CYP1A2 inhibition | - | 0.7910 | 79.10% |
| CYP2C8 inhibition | - | 0.8291 | 82.91% |
| CYP inhibitory promiscuity | - | 0.5892 | 58.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.5614 | 56.14% |
| Eye corrosion | - | 0.9591 | 95.91% |
| Eye irritation | - | 0.6159 | 61.59% |
| Skin irritation | - | 0.6076 | 60.76% |
| Skin corrosion | - | 0.6538 | 65.38% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5366 | 53.66% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.6128 | 61.28% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7375 | 73.75% |
| Acute Oral Toxicity (c) | III | 0.7008 | 70.08% |
| Estrogen receptor binding | - | 0.7403 | 74.03% |
| Androgen receptor binding | - | 0.7011 | 70.11% |
| Thyroid receptor binding | - | 0.5492 | 54.92% |
| Glucocorticoid receptor binding | + | 0.5790 | 57.90% |
| Aromatase binding | - | 0.6354 | 63.54% |
| PPAR gamma | - | 0.6861 | 68.61% |
| Honey bee toxicity | - | 0.7479 | 74.79% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.86% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.72% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 92.56% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.84% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.53% | 82.69% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 87.05% | 95.69% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 86.07% | 97.64% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.34% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.32% | 98.10% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.20% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.05% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.82% | 94.45% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 81.35% | 98.99% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.04% | 95.38% |
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 | 11010644 |
| LOTUS | LTS0120472 |
| wikiData | Q105111767 |