9|A,11-Dihydroxydrim-7-en-6-one
| Internal ID | c9ca1fd1-9f5b-40b1-9f2c-8135568114aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| SMILES (Canonical) | CC1=CC(=O)C2C(CCCC2(C1(CO)O)C)(C)C |
| SMILES (Isomeric) | CC1=CC(=O)C2C(CCCC2(C1(CO)O)C)(C)C |
| InChI | InChI=1S/C15H24O3/c1-10-8-11(17)12-13(2,3)6-5-7-14(12,4)15(10,18)9-16/h8,12,16,18H,5-7,9H2,1-4H3 |
| InChI Key | CKASNEFFHUIZEG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O3 |
| Molecular Weight | 252.35 g/mol |
| Exact Mass | 252.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| CHEBI:182900 |
| 4-hydroxy-4-(hydroxymethyl)-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydronaphthalen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.8592 | 85.92% |
| Blood Brain Barrier | + | 0.6885 | 68.85% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8587 | 85.87% |
| OATP2B1 inhibitior | - | 0.8493 | 84.93% |
| OATP1B1 inhibitior | + | 0.7821 | 78.21% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5148 | 51.48% |
| BSEP inhibitior | - | 0.8377 | 83.77% |
| P-glycoprotein inhibitior | - | 0.9674 | 96.74% |
| P-glycoprotein substrate | - | 0.9320 | 93.20% |
| CYP3A4 substrate | + | 0.5667 | 56.67% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8967 | 89.67% |
| CYP3A4 inhibition | - | 0.7182 | 71.82% |
| CYP2C9 inhibition | - | 0.7892 | 78.92% |
| CYP2C19 inhibition | - | 0.8718 | 87.18% |
| CYP2D6 inhibition | - | 0.9332 | 93.32% |
| CYP1A2 inhibition | - | 0.8728 | 87.28% |
| CYP2C8 inhibition | - | 0.9092 | 90.92% |
| CYP inhibitory promiscuity | - | 0.8928 | 89.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6933 | 69.33% |
| Eye corrosion | - | 0.9927 | 99.27% |
| Eye irritation | - | 0.4842 | 48.42% |
| Skin irritation | - | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9670 | 96.70% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6785 | 67.85% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5731 | 57.31% |
| skin sensitisation | - | 0.7120 | 71.20% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5899 | 58.99% |
| Acute Oral Toxicity (c) | III | 0.7433 | 74.33% |
| Estrogen receptor binding | - | 0.5490 | 54.90% |
| Androgen receptor binding | + | 0.6344 | 63.44% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5450 | 54.50% |
| Aromatase binding | - | 0.5819 | 58.19% |
| PPAR gamma | - | 0.7709 | 77.09% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9775 | 97.75% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.11% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.75% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.40% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.42% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.93% | 95.56% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 89.37% | 93.99% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.51% | 94.75% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.90% | 96.43% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 83.29% | 86.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.04% | 95.89% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.45% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14489280 |
| LOTUS | LTS0272862 |
| wikiData | Q104962052 |