11,12-Dihydroxy-1-tremulen-5-one
| Internal ID | 62abc550-0e8a-4755-826c-899c12539fca |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones |
| IUPAC Name | (3aR,4S,7R)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,4,6,7-hexahydroazulen-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,16-17H,4-8H2,1-3H3/t9-,10-,11+/m0/s1 |
| InChI Key | USIFSUNPIFPOJU-GARJFASQSA-N |
| Popularity | 2 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 | 0.50 |
| Atomic LogP (AlogP) | 1.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.6483 | 64.83% |
| Blood Brain Barrier | + | 0.6385 | 63.85% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7497 | 74.97% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.8908 | 89.08% |
| OATP1B3 inhibitior | + | 0.9509 | 95.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8343 | 83.43% |
| BSEP inhibitior | - | 0.9180 | 91.80% |
| P-glycoprotein inhibitior | - | 0.8954 | 89.54% |
| P-glycoprotein substrate | - | 0.8125 | 81.25% |
| CYP3A4 substrate | + | 0.5260 | 52.60% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8045 | 80.45% |
| CYP3A4 inhibition | - | 0.8349 | 83.49% |
| CYP2C9 inhibition | - | 0.8025 | 80.25% |
| CYP2C19 inhibition | - | 0.8367 | 83.67% |
| CYP2D6 inhibition | - | 0.9257 | 92.57% |
| CYP1A2 inhibition | - | 0.8294 | 82.94% |
| CYP2C8 inhibition | - | 0.9302 | 93.02% |
| CYP inhibitory promiscuity | - | 0.8485 | 84.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5991 | 59.91% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | + | 0.5308 | 53.08% |
| Skin irritation | - | 0.6922 | 69.22% |
| Skin corrosion | - | 0.9487 | 94.87% |
| Ames mutagenesis | + | 0.5172 | 51.72% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4850 | 48.50% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.5757 | 57.57% |
| skin sensitisation | - | 0.7179 | 71.79% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7314 | 73.14% |
| Acute Oral Toxicity (c) | III | 0.6097 | 60.97% |
| Estrogen receptor binding | - | 0.5089 | 50.89% |
| Androgen receptor binding | - | 0.5600 | 56.00% |
| Thyroid receptor binding | - | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | - | 0.5497 | 54.97% |
| Aromatase binding | - | 0.7664 | 76.64% |
| PPAR gamma | - | 0.8151 | 81.51% |
| Honey bee toxicity | - | 0.9154 | 91.54% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9748 | 97.48% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.47% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.21% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.91% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.37% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.32% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 85.12% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.94% | 97.79% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.79% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.43% | 85.14% |
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 | 139585562 |
| LOTUS | LTS0038274 |
| wikiData | Q77425360 |