3-Keto-drimenol
| Internal ID | f87fa15e-c27d-4f98-ab05-1e3a1d0cede2 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (4aS,5S,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-4,5,8,8a-tetrahydro-3H-naphthalen-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/h5,11-12,16H,6-9H2,1-4H3/t11-,12-,15+/m0/s1 |
| InChI Key | XSJRCXSSXUHOHN-SLEUVZQESA-N |
| Popularity | 2 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 | 2.10 |
| 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 | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.7225 | 72.25% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7340 | 73.40% |
| OATP2B1 inhibitior | - | 0.8476 | 84.76% |
| OATP1B1 inhibitior | + | 0.9295 | 92.95% |
| OATP1B3 inhibitior | + | 0.9104 | 91.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5936 | 59.36% |
| BSEP inhibitior | - | 0.7574 | 75.74% |
| P-glycoprotein inhibitior | - | 0.9632 | 96.32% |
| P-glycoprotein substrate | - | 0.9296 | 92.96% |
| CYP3A4 substrate | + | 0.5068 | 50.68% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.8089 | 80.89% |
| CYP2C9 inhibition | - | 0.8066 | 80.66% |
| CYP2C19 inhibition | - | 0.7328 | 73.28% |
| CYP2D6 inhibition | - | 0.9184 | 91.84% |
| CYP1A2 inhibition | - | 0.7681 | 76.81% |
| CYP2C8 inhibition | - | 0.9188 | 91.88% |
| CYP inhibitory promiscuity | - | 0.7512 | 75.12% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6212 | 62.12% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.5431 | 54.31% |
| Skin irritation | - | 0.5634 | 56.34% |
| Skin corrosion | - | 0.9771 | 97.71% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5844 | 58.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6717 | 67.17% |
| skin sensitisation | - | 0.5347 | 53.47% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.8666 | 86.66% |
| Estrogen receptor binding | - | 0.7304 | 73.04% |
| Androgen receptor binding | - | 0.5683 | 56.83% |
| Thyroid receptor binding | - | 0.6499 | 64.99% |
| Glucocorticoid receptor binding | - | 0.7552 | 75.52% |
| Aromatase binding | - | 0.8220 | 82.20% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9220 | 92.20% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9766 | 97.66% |
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 | 90.13% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.02% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.38% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.01% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.93% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.06% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.26% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.57% | 86.33% |
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 | 42604493 |
| LOTUS | LTS0125895 |
| wikiData | Q75055209 |