(6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one
| Internal ID | 70c01b02-e040-4652-a229-8597d6289a95 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | (6R)-4,4a-dimethyl-6-propan-2-yl-5,6-dihydronaphthalen-2-one |
| SMILES (Canonical) | CC1=CC(=O)C=C2C1(CC(C=C2)C(C)C)C |
| SMILES (Isomeric) | CC1=CC(=O)C=C2C1(C[C@@H](C=C2)C(C)C)C |
| InChI | InChI=1S/C15H20O/c1-10(2)12-5-6-13-8-14(16)7-11(3)15(13,4)9-12/h5-8,10,12H,9H2,1-4H3/t12-,15?/m1/s1 |
| InChI Key | YKYFDKNMHUSVIH-KEKZHRQWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O |
| Molecular Weight | 216.32 g/mol |
| Exact Mass | 216.151415257 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.68 |
| 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 | + | 0.8927 | 89.27% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5031 | 50.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9379 | 93.79% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7787 | 77.87% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.7961 | 79.61% |
| CYP3A4 substrate | + | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8854 | 88.54% |
| CYP3A4 inhibition | - | 0.7741 | 77.41% |
| CYP2C9 inhibition | - | 0.7543 | 75.43% |
| CYP2C19 inhibition | + | 0.5380 | 53.80% |
| CYP2D6 inhibition | - | 0.8364 | 83.64% |
| CYP1A2 inhibition | - | 0.6866 | 68.66% |
| CYP2C8 inhibition | - | 0.9602 | 96.02% |
| CYP inhibitory promiscuity | + | 0.5687 | 56.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.4816 | 48.16% |
| Eye corrosion | - | 0.9636 | 96.36% |
| Eye irritation | - | 0.8328 | 83.28% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9484 | 94.84% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4162 | 41.62% |
| Micronuclear | - | 0.9026 | 90.26% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.8650 | 86.50% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6956 | 69.56% |
| Acute Oral Toxicity (c) | III | 0.7157 | 71.57% |
| Estrogen receptor binding | - | 0.8334 | 83.34% |
| Androgen receptor binding | - | 0.7036 | 70.36% |
| Thyroid receptor binding | - | 0.7378 | 73.78% |
| Glucocorticoid receptor binding | - | 0.8287 | 82.87% |
| Aromatase binding | - | 0.6107 | 61.07% |
| PPAR gamma | - | 0.7751 | 77.51% |
| Honey bee toxicity | - | 0.8272 | 82.72% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9884 | 98.84% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.42% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.32% | 95.56% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.19% | 96.61% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.08% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.22% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.27% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.72% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.13% | 85.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.24% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.96% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.90% | 96.43% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.81% | 90.71% |
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