3a,6-Dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol
| Internal ID | 2c2c3c9d-f6db-47b9-8a75-4a592f4ec150 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 3a,6-dimethyl-1-propan-2-yl-2,3,4,7,8,8a-hexahydroazulene-1,2-diol |
| SMILES (Canonical) | CC1=CCC2(CC(C(C2CC1)(C(C)C)O)O)C |
| SMILES (Isomeric) | CC1=CCC2(CC(C(C2CC1)(C(C)C)O)O)C |
| InChI | InChI=1S/C15H26O2/c1-10(2)15(17)12-6-5-11(3)7-8-14(12,4)9-13(15)16/h7,10,12-13,16-17H,5-6,8-9H2,1-4H3 |
| InChI Key | WBVHJGBFCZGJRZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7037 | 70.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4707 | 47.07% |
| OATP2B1 inhibitior | - | 0.8464 | 84.64% |
| OATP1B1 inhibitior | + | 0.9578 | 95.78% |
| OATP1B3 inhibitior | + | 0.9612 | 96.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7188 | 71.88% |
| P-glycoprotein inhibitior | - | 0.9493 | 94.93% |
| P-glycoprotein substrate | - | 0.8171 | 81.71% |
| CYP3A4 substrate | + | 0.5248 | 52.48% |
| CYP2C9 substrate | - | 0.5858 | 58.58% |
| CYP2D6 substrate | - | 0.7545 | 75.45% |
| CYP3A4 inhibition | - | 0.8248 | 82.48% |
| CYP2C9 inhibition | - | 0.7441 | 74.41% |
| CYP2C19 inhibition | - | 0.6520 | 65.20% |
| CYP2D6 inhibition | - | 0.9387 | 93.87% |
| CYP1A2 inhibition | - | 0.6206 | 62.06% |
| CYP2C8 inhibition | - | 0.8454 | 84.54% |
| CYP inhibitory promiscuity | - | 0.8859 | 88.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5886 | 58.86% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.7849 | 78.49% |
| Skin irritation | + | 0.5897 | 58.97% |
| Skin corrosion | - | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.5915 | 59.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6676 | 66.76% |
| skin sensitisation | - | 0.5278 | 52.78% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6874 | 68.74% |
| Acute Oral Toxicity (c) | III | 0.6253 | 62.53% |
| Estrogen receptor binding | - | 0.8086 | 80.86% |
| Androgen receptor binding | - | 0.6670 | 66.70% |
| Thyroid receptor binding | - | 0.6384 | 63.84% |
| Glucocorticoid receptor binding | - | 0.6900 | 69.00% |
| Aromatase binding | - | 0.6076 | 60.76% |
| PPAR gamma | - | 0.6483 | 64.83% |
| Honey bee toxicity | - | 0.9271 | 92.71% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9451 | 94.51% |
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 | 93.00% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.55% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.78% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.81% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.55% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.14% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.89% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.84% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.70% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.08% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.72% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.06% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 13750110 |
| LOTUS | LTS0271822 |
| wikiData | Q104200078 |