7,8-Bis(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol
| Internal ID | 55bebaeb-cbc3-46fb-825b-631ea8c0cdde |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | 7,8-bis(hydroxymethyl)-2,2,4-trimethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O3/c1-14(2)6-11-12(9-17)10(8-16)4-5-15(3,18)13(11)7-14/h10,13,16-18H,4-9H2,1-3H3 |
| InChI Key | DXKCLZDLKKIKGI-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 | 0.40 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.5752 | 57.52% |
| Blood Brain Barrier | + | 0.6135 | 61.35% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5390 | 53.90% |
| OATP2B1 inhibitior | - | 0.8440 | 84.40% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9689 | 96.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6945 | 69.45% |
| BSEP inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein inhibitior | - | 0.9172 | 91.72% |
| P-glycoprotein substrate | - | 0.8266 | 82.66% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.8757 | 87.57% |
| CYP2C9 inhibition | - | 0.8198 | 81.98% |
| CYP2C19 inhibition | - | 0.8830 | 88.30% |
| CYP2D6 inhibition | - | 0.9188 | 91.88% |
| CYP1A2 inhibition | - | 0.8627 | 86.27% |
| CYP2C8 inhibition | - | 0.9013 | 90.13% |
| CYP inhibitory promiscuity | - | 0.8635 | 86.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6360 | 63.60% |
| Eye corrosion | - | 0.9846 | 98.46% |
| Eye irritation | + | 0.7732 | 77.32% |
| Skin irritation | - | 0.6217 | 62.17% |
| Skin corrosion | - | 0.9546 | 95.46% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3667 | 36.67% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5234 | 52.34% |
| skin sensitisation | - | 0.7055 | 70.55% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6548 | 65.48% |
| Acute Oral Toxicity (c) | III | 0.6801 | 68.01% |
| Estrogen receptor binding | - | 0.6181 | 61.81% |
| Androgen receptor binding | - | 0.6193 | 61.93% |
| Thyroid receptor binding | - | 0.5323 | 53.23% |
| Glucocorticoid receptor binding | - | 0.4664 | 46.64% |
| Aromatase binding | - | 0.5981 | 59.81% |
| PPAR gamma | - | 0.8203 | 82.03% |
| Honey bee toxicity | - | 0.9615 | 96.15% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9224 | 92.24% |
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 | 98.03% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.95% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.30% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.93% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 90.74% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.22% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.37% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.46% | 100.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.83% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.64% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75238903 |
| LOTUS | LTS0241578 |
| wikiData | Q103818773 |