3-(3,7-Dimethyl-7-bicyclo[4.1.0]hept-2-enyl)propanamide
| Internal ID | a5d39303-5370-4644-a6ae-426ec6799263 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Bicyclic monoterpenoids |
| IUPAC Name | 3-(3,7-dimethyl-7-bicyclo[4.1.0]hept-2-enyl)propanamide |
| SMILES (Canonical) | CC1=CC2C(C2(C)CCC(=O)N)CC1 |
| SMILES (Isomeric) | CC1=CC2C(C2(C)CCC(=O)N)CC1 |
| InChI | InChI=1S/C12H19NO/c1-8-3-4-9-10(7-8)12(9,2)6-5-11(13)14/h7,9-10H,3-6H2,1-2H3,(H2,13,14) |
| InChI Key | PDAXPWKNBHXMKY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H19NO |
| Molecular Weight | 193.28 g/mol |
| Exact Mass | 193.146664230 g/mol |
| Topological Polar Surface Area (TPSA) | 43.10 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-(3,7-Dimethyl-7-bicyclo[4.1.0]hept-2-enyl)propanamide](https://plantaedb.com/storage/docs/compounds/2023/11/3-37-dimethyl-7-bicyclo410hept-2-enylpropanamide.jpg "2D Structure of 3-(3,7-Dimethyl-7-bicyclo[4.1.0]hept-2-enyl)propanamide")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.7998 | 79.98% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6582 | 65.82% |
| OATP2B1 inhibitior | - | 0.8479 | 84.79% |
| OATP1B1 inhibitior | + | 0.9333 | 93.33% |
| OATP1B3 inhibitior | + | 0.9438 | 94.38% |
| MATE1 inhibitior | - | 0.9218 | 92.18% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.9501 | 95.01% |
| P-glycoprotein substrate | - | 0.8263 | 82.63% |
| CYP3A4 substrate | + | 0.5354 | 53.54% |
| CYP2C9 substrate | - | 0.6031 | 60.31% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.7658 | 76.58% |
| CYP2C9 inhibition | - | 0.7184 | 71.84% |
| CYP2C19 inhibition | - | 0.7677 | 76.77% |
| CYP2D6 inhibition | - | 0.8999 | 89.99% |
| CYP1A2 inhibition | - | 0.6665 | 66.65% |
| CYP2C8 inhibition | - | 0.8402 | 84.02% |
| CYP inhibitory promiscuity | - | 0.7572 | 75.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Non-required | 0.6080 | 60.80% |
| Eye corrosion | - | 0.9705 | 97.05% |
| Eye irritation | - | 0.6086 | 60.86% |
| Skin irritation | - | 0.6665 | 66.65% |
| Skin corrosion | - | 0.9161 | 91.61% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4838 | 48.38% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | + | 0.6401 | 64.01% |
| skin sensitisation | - | 0.7554 | 75.54% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6202 | 62.02% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7916 | 79.16% |
| Acute Oral Toxicity (c) | III | 0.6733 | 67.33% |
| Estrogen receptor binding | - | 0.7329 | 73.29% |
| Androgen receptor binding | - | 0.5724 | 57.24% |
| Thyroid receptor binding | - | 0.8002 | 80.02% |
| Glucocorticoid receptor binding | - | 0.5802 | 58.02% |
| Aromatase binding | - | 0.7189 | 71.89% |
| PPAR gamma | - | 0.7020 | 70.20% |
| Honey bee toxicity | - | 0.9442 | 94.42% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8773 | 87.73% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.55% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.20% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.80% | 97.25% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 91.62% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.58% | 100.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.36% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.32% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.34% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192795 |
| LOTUS | LTS0155989 |
| wikiData | Q105206274 |