(9aS)-3,3,7,9a-tetramethyl-1,2,4,9-tetrahydrobenzo[7]annulen-6-one
| Internal ID | 510aa56d-4e02-4851-96f0-aa685d1fd1f5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (9aS)-3,3,7,9a-tetramethyl-1,2,4,9-tetrahydrobenzo[7]annulen-6-one |
| SMILES (Canonical) | CC1=CCC2(CCC(CC2=CC1=O)(C)C)C |
| SMILES (Isomeric) | CC1=CC[C@@]2(CCC(CC2=CC1=O)(C)C)C |
| InChI | InChI=1S/C15H22O/c1-11-5-6-15(4)8-7-14(2,3)10-12(15)9-13(11)16/h5,9H,6-8,10H2,1-4H3/t15-/m1/s1 |
| InChI Key | OZPMXIYTJXWCBY-OAHLLOKOSA-N |
| Popularity | 1 reference 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 | 4.00 |
| Atomic LogP (AlogP) | 4.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (9aS)-3,3,7,9a-tetramethyl-1,2,4,9-tetrahydrobenzo[7]annulen-6-one](https://plantaedb.com/storage/docs/compounds/2023/11/9as-3379a-tetramethyl-1249-tetrahydrobenzo7annulen-6-one.jpg "2D Structure of (9aS)-3,3,7,9a-tetramethyl-1,2,4,9-tetrahydrobenzo[7]annulen-6-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.9622 | 96.22% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5122 | 51.22% |
| OATP2B1 inhibitior | - | 0.8541 | 85.41% |
| OATP1B1 inhibitior | + | 0.9452 | 94.52% |
| OATP1B3 inhibitior | + | 0.9586 | 95.86% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8501 | 85.01% |
| P-glycoprotein inhibitior | - | 0.9528 | 95.28% |
| P-glycoprotein substrate | - | 0.9335 | 93.35% |
| CYP3A4 substrate | + | 0.5484 | 54.84% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8793 | 87.93% |
| CYP2C9 inhibition | - | 0.7835 | 78.35% |
| CYP2C19 inhibition | - | 0.7126 | 71.26% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.6967 | 69.67% |
| CYP2C8 inhibition | - | 0.9440 | 94.40% |
| CYP inhibitory promiscuity | - | 0.7833 | 78.33% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | - | 0.9473 | 94.73% |
| Eye irritation | + | 0.8236 | 82.36% |
| Skin irritation | + | 0.6298 | 62.98% |
| Skin corrosion | - | 0.9695 | 96.95% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6750 | 67.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.6552 | 65.52% |
| skin sensitisation | + | 0.8247 | 82.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.7074 | 70.74% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | - | 0.8290 | 82.90% |
| Androgen receptor binding | - | 0.6009 | 60.09% |
| Thyroid receptor binding | - | 0.7148 | 71.48% |
| Glucocorticoid receptor binding | - | 0.7511 | 75.11% |
| Aromatase binding | - | 0.6811 | 68.11% |
| PPAR gamma | - | 0.8808 | 88.08% |
| Honey bee toxicity | - | 0.8849 | 88.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9927 | 99.27% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.46% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.18% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.37% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.28% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.61% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.13% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.98% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.25% | 91.11% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.72% | 85.94% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.80% | 96.77% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.31% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10976935 |
| LOTUS | LTS0110624 |
| wikiData | Q105203992 |