3,4,4aalpha,5,6,7,8,8a-Octahydro-8alpha,8aalpha-dimethyl-3-oxonaphthalene-2-carbaldehyde
| Internal ID | e3045452-b77e-4b36-849f-a3dc15575759 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalene-2-carbaldehyde |
| SMILES (Canonical) | CC1CCCC2C1(C=C(C(=O)C2)C=O)C |
| SMILES (Isomeric) | C[C@H]1CCC[C@H]2[C@@]1(C=C(C(=O)C2)C=O)C |
| InChI | InChI=1S/C13H18O2/c1-9-4-3-5-11-6-12(15)10(8-14)7-13(9,11)2/h7-9,11H,3-6H2,1-2H3/t9-,11+,13+/m0/s1 |
| InChI Key | QJHOMNLQPDCBJF-UFGOTCBOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C13H18O2 |
| Molecular Weight | 206.28 g/mol |
| Exact Mass | 206.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 3,4,4aalpha,5,6,7,8,8a-Octahydro-8alpha,8aalpha-dimethyl-3-oxonaphthalene-2-carbaldehyde |
| (4aR,8S,8aR)-3,4,4a,5,6,7,8,8a-Octahydro-8,8a-dimethyl-3-oxo-2-naphthalenecarboxaldehyde |
| 348119-86-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9170 | 91.70% |
| Blood Brain Barrier | + | 0.8830 | 88.30% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6744 | 67.44% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.8912 | 89.12% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.9148 | 91.48% |
| P-glycoprotein inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein substrate | - | 0.8809 | 88.09% |
| CYP3A4 substrate | - | 0.5227 | 52.27% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.7449 | 74.49% |
| CYP2C9 inhibition | - | 0.9069 | 90.69% |
| CYP2C19 inhibition | - | 0.8175 | 81.75% |
| CYP2D6 inhibition | - | 0.9462 | 94.62% |
| CYP1A2 inhibition | - | 0.7870 | 78.70% |
| CYP2C8 inhibition | - | 0.9322 | 93.22% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Warning | 0.4718 | 47.18% |
| Eye corrosion | - | 0.9847 | 98.47% |
| Eye irritation | - | 0.7413 | 74.13% |
| Skin irritation | + | 0.5297 | 52.97% |
| Skin corrosion | - | 0.9525 | 95.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5481 | 54.81% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.6391 | 63.91% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.6117 | 61.17% |
| Acute Oral Toxicity (c) | III | 0.6976 | 69.76% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7503 | 75.03% |
| Thyroid receptor binding | - | 0.6699 | 66.99% |
| Glucocorticoid receptor binding | - | 0.6647 | 66.47% |
| Aromatase binding | - | 0.7327 | 73.27% |
| PPAR gamma | + | 0.5468 | 54.68% |
| Honey bee toxicity | - | 0.9384 | 93.84% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.41% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 91.80% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.31% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.43% | 93.40% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.15% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.47% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.66% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.51% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.29% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10703491 |
| NPASS | NPC277718 |
| LOTUS | LTS0011143 |
| wikiData | Q105222679 |