4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one
| Internal ID | 27ad63f4-eb2c-4f6a-9e2e-fa86c3aef911 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 4,7-dimethyl-1-prop-1-en-2-yl-4a,5,6,7,8,8a-hexahydro-1H-naphthalen-2-one |
| SMILES (Canonical) | CC1CCC2C(C1)C(C(=O)C=C2C)C(=C)C |
| SMILES (Isomeric) | CC1CCC2C(C1)C(C(=O)C=C2C)C(=C)C |
| InChI | InChI=1S/C15H22O/c1-9(2)15-13-7-10(3)5-6-12(13)11(4)8-14(15)16/h8,10,12-13,15H,1,5-7H2,2-4H3 |
| InChI Key | SIZHTHJIDBXZNM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.76 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8761 | 87.61% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.3934 | 39.34% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.9223 | 92.23% |
| OATP1B3 inhibitior | + | 0.8775 | 87.75% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.8215 | 82.15% |
| CYP3A4 substrate | + | 0.5399 | 53.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8579 | 85.79% |
| CYP3A4 inhibition | - | 0.8439 | 84.39% |
| CYP2C9 inhibition | - | 0.7639 | 76.39% |
| CYP2C19 inhibition | - | 0.5851 | 58.51% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | + | 0.5355 | 53.55% |
| CYP2C8 inhibition | - | 0.9092 | 90.92% |
| CYP inhibitory promiscuity | - | 0.6750 | 67.50% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5040 | 50.40% |
| Eye corrosion | - | 0.9510 | 95.10% |
| Eye irritation | - | 0.4885 | 48.85% |
| Skin irritation | + | 0.5367 | 53.67% |
| Skin corrosion | - | 0.9497 | 94.97% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5642 | 56.42% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6783 | 67.83% |
| skin sensitisation | + | 0.8690 | 86.90% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5909 | 59.09% |
| Acute Oral Toxicity (c) | III | 0.6751 | 67.51% |
| Estrogen receptor binding | - | 0.6862 | 68.62% |
| Androgen receptor binding | + | 0.6460 | 64.60% |
| Thyroid receptor binding | - | 0.6357 | 63.57% |
| Glucocorticoid receptor binding | - | 0.6204 | 62.04% |
| Aromatase binding | - | 0.8397 | 83.97% |
| PPAR gamma | - | 0.8062 | 80.62% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.56% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.32% | 97.25% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 91.79% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.05% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.17% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.10% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.34% | 100.00% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 83.82% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.99% | 96.43% |
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 | 73121005 |
| LOTUS | LTS0260912 |
| wikiData | Q105254142 |