Pubescone
| Internal ID | 72611756-0a2d-4f9c-8571-0b775ccadd21 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (1S,2S,6R,7R)-7-(3-oxobutyl)-2-propan-2-ylbicyclo[4.1.0]heptan-3-one |
| SMILES (Canonical) | CC(C)C1C2C(C2CCC(=O)C)CCC1=O |
| SMILES (Isomeric) | CC(C)[C@H]1[C@@H]2[C@@H]([C@H]2CCC(=O)C)CCC1=O |
| InChI | InChI=1S/C14H22O2/c1-8(2)13-12(16)7-6-11-10(14(11)13)5-4-9(3)15/h8,10-11,13-14H,4-7H2,1-3H3/t10-,11-,13-,14+/m1/s1 |
| InChI Key | CAZUDQZWTAQDDH-OXHZDVMGSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C14H22O2 |
| Molecular Weight | 222.32 g/mol |
| Exact Mass | 222.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| CHEMBL4067242 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.6525 | 65.25% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7530 | 75.30% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9360 | 93.60% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.9431 | 94.31% |
| P-glycoprotein inhibitior | - | 0.8889 | 88.89% |
| P-glycoprotein substrate | - | 0.8351 | 83.51% |
| CYP3A4 substrate | - | 0.5491 | 54.91% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.7272 | 72.72% |
| CYP3A4 inhibition | - | 0.9364 | 93.64% |
| CYP2C9 inhibition | - | 0.8069 | 80.69% |
| CYP2C19 inhibition | - | 0.8803 | 88.03% |
| CYP2D6 inhibition | - | 0.9273 | 92.73% |
| CYP1A2 inhibition | - | 0.6832 | 68.32% |
| CYP2C8 inhibition | - | 0.9724 | 97.24% |
| CYP inhibitory promiscuity | - | 0.9641 | 96.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7371 | 73.71% |
| Eye corrosion | - | 0.8290 | 82.90% |
| Eye irritation | - | 0.4775 | 47.75% |
| Skin irritation | + | 0.5356 | 53.56% |
| Skin corrosion | - | 0.8890 | 88.90% |
| Ames mutagenesis | - | 0.8040 | 80.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5582 | 55.82% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6983 | 69.83% |
| skin sensitisation | + | 0.7393 | 73.93% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | - | 0.5830 | 58.30% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7209 | 72.09% |
| Acute Oral Toxicity (c) | III | 0.7188 | 71.88% |
| Estrogen receptor binding | - | 0.7336 | 73.36% |
| Androgen receptor binding | - | 0.4875 | 48.75% |
| Thyroid receptor binding | - | 0.7376 | 73.76% |
| Glucocorticoid receptor binding | - | 0.6568 | 65.68% |
| Aromatase binding | - | 0.9389 | 93.89% |
| PPAR gamma | - | 0.8180 | 81.80% |
| Honey bee toxicity | - | 0.9017 | 90.17% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.77% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.39% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.57% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.21% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.99% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.73% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.37% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.77% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.52% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.46% | 91.19% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.35% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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