1,4-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydro-2H-azulene-1,3a,7-triol
| Internal ID | f888cbe5-cec2-4f63-a407-dc3a5363de46 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 1,4-dimethyl-7-propan-2-yl-3,4,5,6-tetrahydro-2H-azulene-1,3a,7-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-10(2)14(17)6-5-11(3)15(18)8-7-13(4,16)12(15)9-14/h9-11,16-18H,5-8H2,1-4H3 |
| InChI Key | DFBVMUXIWBUJCV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.6533 | 65.33% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4629 | 46.29% |
| OATP2B1 inhibitior | - | 0.8449 | 84.49% |
| OATP1B1 inhibitior | + | 0.9357 | 93.57% |
| OATP1B3 inhibitior | + | 0.9504 | 95.04% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8777 | 87.77% |
| P-glycoprotein inhibitior | - | 0.9361 | 93.61% |
| P-glycoprotein substrate | - | 0.8290 | 82.90% |
| CYP3A4 substrate | + | 0.5117 | 51.17% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7267 | 72.67% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | - | 0.6773 | 67.73% |
| CYP2C19 inhibition | - | 0.7520 | 75.20% |
| CYP2D6 inhibition | - | 0.9359 | 93.59% |
| CYP1A2 inhibition | - | 0.6467 | 64.67% |
| CYP2C8 inhibition | - | 0.9232 | 92.32% |
| CYP inhibitory promiscuity | - | 0.8110 | 81.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.5498 | 54.98% |
| Eye corrosion | - | 0.9855 | 98.55% |
| Eye irritation | + | 0.6148 | 61.48% |
| Skin irritation | + | 0.5621 | 56.21% |
| Skin corrosion | - | 0.9357 | 93.57% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4883 | 48.83% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5898 | 58.98% |
| skin sensitisation | - | 0.6469 | 64.69% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6702 | 67.02% |
| Acute Oral Toxicity (c) | I | 0.4433 | 44.33% |
| Estrogen receptor binding | - | 0.7892 | 78.92% |
| Androgen receptor binding | - | 0.5515 | 55.15% |
| Thyroid receptor binding | + | 0.5814 | 58.14% |
| Glucocorticoid receptor binding | - | 0.6120 | 61.20% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.8142 | 81.42% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 | 96.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.98% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.13% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.62% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.59% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.69% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.12% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.53% | 94.45% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.33% | 97.14% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.04% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.24% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.15% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.29% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 75163059 |
| LOTUS | LTS0243752 |
| wikiData | Q104977725 |