hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one
| Internal ID | 37c09fec-fbdd-4cc6-8400-dd91d7eeaf5f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids |
| IUPAC Name | hydroxy-2,9,10-trimethyl-7-methylidene-octahydro-1H-2,4a-methanonapthalen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O2/c1-8-11-5-6-15(8)10(3)13(17)12(16)9(2)14(15,4)7-11/h9-12,16H,1,5-7H2,2-4H3 |
| InChI Key | QDTSSRCDTBHKAG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O2 |
| Molecular Weight | 234.33 g/mol |
| Exact Mass | 234.161979940 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.56 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.7078 | 70.78% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.5530 | 55.30% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9170 | 91.70% |
| OATP1B3 inhibitior | + | 0.8776 | 87.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9020 | 90.20% |
| P-glycoprotein inhibitior | - | 0.9046 | 90.46% |
| P-glycoprotein substrate | - | 0.8115 | 81.15% |
| CYP3A4 substrate | + | 0.5897 | 58.97% |
| CYP2C9 substrate | - | 0.6551 | 65.51% |
| CYP2D6 substrate | - | 0.7835 | 78.35% |
| CYP3A4 inhibition | - | 0.7797 | 77.97% |
| CYP2C9 inhibition | - | 0.8071 | 80.71% |
| CYP2C19 inhibition | - | 0.6110 | 61.10% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.5392 | 53.92% |
| CYP2C8 inhibition | - | 0.9249 | 92.49% |
| CYP inhibitory promiscuity | - | 0.7829 | 78.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5177 | 51.77% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.5445 | 54.45% |
| Skin irritation | + | 0.6461 | 64.61% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7412 | 74.12% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6158 | 61.58% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4634 | 46.34% |
| Acute Oral Toxicity (c) | III | 0.7915 | 79.15% |
| Estrogen receptor binding | - | 0.6255 | 62.55% |
| Androgen receptor binding | + | 0.6498 | 64.98% |
| Thyroid receptor binding | - | 0.6564 | 65.64% |
| Glucocorticoid receptor binding | - | 0.6242 | 62.42% |
| Aromatase binding | - | 0.6314 | 63.14% |
| PPAR gamma | - | 0.7677 | 76.77% |
| Honey bee toxicity | - | 0.9112 | 91.12% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9961 | 99.61% |
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 | 94.46% | 94.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.46% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.26% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.92% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.73% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.11% | 97.05% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.98% | 91.11% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.68% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.99% | 95.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.88% | 95.92% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.06% | 96.43% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.43% | 96.77% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.31% | 99.23% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 80.48% | 99.29% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.36% | 91.19% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.36% | 95.38% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.31% | 90.08% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.30% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.21% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73814445 |
| LOTUS | LTS0042337 |
| wikiData | Q104195706 |