5-(Hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
| Internal ID | 3ea6568c-145b-4d8c-84a0-5f166a31165a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | 5-(hydroxymethyl)-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O2/c1-10-5-6-12-14(2,3)13(17)7-8-15(12,4)11(10)9-16/h11-12,16H,1,5-9H2,2-4H3 |
| InChI Key | IEGKNJVXGXXYJC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O2 |
| Molecular Weight | 236.35 g/mol |
| Exact Mass | 236.177630004 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.96 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7339 | 73.39% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6897 | 68.97% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.9097 | 90.97% |
| OATP1B3 inhibitior | + | 0.8741 | 87.41% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5936 | 59.36% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.9204 | 92.04% |
| P-glycoprotein substrate | - | 0.9310 | 93.10% |
| CYP3A4 substrate | + | 0.5314 | 53.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.7571 | 75.71% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.6971 | 69.71% |
| CYP2D6 inhibition | - | 0.9219 | 92.19% |
| CYP1A2 inhibition | - | 0.7547 | 75.47% |
| CYP2C8 inhibition | - | 0.9046 | 90.46% |
| CYP inhibitory promiscuity | - | 0.7764 | 77.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6415 | 64.15% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | + | 0.7322 | 73.22% |
| Skin irritation | - | 0.5659 | 56.59% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4721 | 47.21% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.7065 | 70.65% |
| skin sensitisation | - | 0.5575 | 55.75% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6473 | 64.73% |
| Acute Oral Toxicity (c) | III | 0.8876 | 88.76% |
| Estrogen receptor binding | - | 0.6343 | 63.43% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | - | 0.6839 | 68.39% |
| Glucocorticoid receptor binding | - | 0.6063 | 60.63% |
| Aromatase binding | - | 0.7099 | 70.99% |
| PPAR gamma | - | 0.6912 | 69.12% |
| Honey bee toxicity | - | 0.9266 | 92.66% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.70% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.08% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 85.10% | 83.82% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.92% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.18% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.10% | 94.75% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.51% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163066149 |
| LOTUS | LTS0036286 |
| wikiData | Q104168700 |