Tremuladienol
| Internal ID | e5f0d350-087e-40b7-97bf-b37460ecd5fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | [(5S,8S,8aS)-2,2,8-trimethyl-4-methylidene-1,5,6,7,8,8a-hexahydroazulen-5-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-10-5-6-12(9-16)11(2)14-8-15(3,4)7-13(10)14/h8,10,12-13,16H,2,5-7,9H2,1,3-4H3/t10-,12+,13-/m0/s1 |
| InChI Key | NETRDFQDGLCLGK-UHTWSYAYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8092 | 80.92% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.7420 | 74.20% |
| OATP2B1 inhibitior | - | 0.8490 | 84.90% |
| OATP1B1 inhibitior | + | 0.8946 | 89.46% |
| OATP1B3 inhibitior | + | 0.8910 | 89.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.9750 | 97.50% |
| P-glycoprotein inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.7536 | 75.36% |
| CYP3A4 substrate | + | 0.5330 | 53.30% |
| CYP2C9 substrate | - | 0.7951 | 79.51% |
| CYP2D6 substrate | - | 0.7745 | 77.45% |
| CYP3A4 inhibition | - | 0.8397 | 83.97% |
| CYP2C9 inhibition | - | 0.6470 | 64.70% |
| CYP2C19 inhibition | - | 0.7268 | 72.68% |
| CYP2D6 inhibition | - | 0.9018 | 90.18% |
| CYP1A2 inhibition | - | 0.7637 | 76.37% |
| CYP2C8 inhibition | - | 0.7505 | 75.05% |
| CYP inhibitory promiscuity | - | 0.6596 | 65.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6339 | 63.39% |
| Eye corrosion | - | 0.9398 | 93.98% |
| Eye irritation | + | 0.8792 | 87.92% |
| Skin irritation | - | 0.6205 | 62.05% |
| Skin corrosion | - | 0.9399 | 93.99% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3750 | 37.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.5380 | 53.80% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5284 | 52.84% |
| Acute Oral Toxicity (c) | III | 0.6897 | 68.97% |
| Estrogen receptor binding | - | 0.8401 | 84.01% |
| Androgen receptor binding | - | 0.5753 | 57.53% |
| Thyroid receptor binding | - | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | - | 0.6689 | 66.89% |
| Aromatase binding | - | 0.8000 | 80.00% |
| PPAR gamma | - | 0.7965 | 79.65% |
| Honey bee toxicity | - | 0.9474 | 94.74% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9941 | 99.41% |
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 | 97.50% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.93% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.23% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.00% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 90.54% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.55% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.58% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.62% | 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 | 10262920 |
| LOTUS | LTS0044163 |
| wikiData | Q77517661 |