(4S,4aS)-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one
| Internal ID | b366696d-c31b-4e89-94b3-27220fb50b55 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4S,4aS)-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-10-5-6-13-12(3)14(16)9-11(2)15(13,4)8-7-10/h7,11H,5-6,8-9H2,1-4H3/t11-,15-/m0/s1 |
| InChI Key | FXFLAINPZQUHOA-NHYWBVRUSA-N |
| Popularity | 2 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 | 2.90 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4S,4aS)-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/4s4as-144a7-tetramethyl-4589-tetrahydro-3h-benzo7annulen-2-one.jpg "2D Structure of (4S,4aS)-1,4,4a,7-tetramethyl-4,5,8,9-tetrahydro-3H-benzo[7]annulen-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.9449 | 94.49% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4503 | 45.03% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9231 | 92.31% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.6606 | 66.06% |
| P-glycoprotein inhibitior | - | 0.9451 | 94.51% |
| P-glycoprotein substrate | - | 0.8912 | 89.12% |
| CYP3A4 substrate | - | 0.5182 | 51.82% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | - | 0.8645 | 86.45% |
| CYP2C9 inhibition | - | 0.8704 | 87.04% |
| CYP2C19 inhibition | - | 0.8052 | 80.52% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.7311 | 73.11% |
| CYP2C8 inhibition | - | 0.9202 | 92.02% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.4871 | 48.71% |
| Eye corrosion | - | 0.9678 | 96.78% |
| Eye irritation | - | 0.6881 | 68.81% |
| Skin irritation | + | 0.7202 | 72.02% |
| Skin corrosion | - | 0.9724 | 97.24% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7371 | 73.71% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6926 | 69.26% |
| skin sensitisation | + | 0.8016 | 80.16% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5500 | 55.00% |
| Acute Oral Toxicity (c) | III | 0.7209 | 72.09% |
| Estrogen receptor binding | - | 0.9448 | 94.48% |
| Androgen receptor binding | - | 0.6015 | 60.15% |
| Thyroid receptor binding | - | 0.6645 | 66.45% |
| Glucocorticoid receptor binding | - | 0.8583 | 85.83% |
| Aromatase binding | - | 0.6359 | 63.59% |
| PPAR gamma | - | 0.5860 | 58.60% |
| Honey bee toxicity | - | 0.8207 | 82.07% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9792 | 97.92% |
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 | 92.75% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.86% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 87.94% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.68% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.25% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.09% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163026992 |
| LOTUS | LTS0273692 |
| wikiData | Q105003888 |