6beta,12-Dihydroxytremulene
| Internal ID | 968bae0e-b1fd-467c-ac74-486b2aa8521a |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (3aR,4R,7S)-7-(hydroxymethyl)-2,2,4,8-tetramethyl-1,3,3a,5,6,7-hexahydroazulen-4-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-11(9-16)5-6-15(4,17)13-8-14(2,3)7-12(10)13/h11,13,16-17H,5-9H2,1-4H3/t11-,13-,15-/m1/s1 |
| InChI Key | KKNNDPHMJQUPLA-UXIGCNINSA-N |
| Popularity | 2 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 | 1.60 |
| 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 | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.7578 | 75.78% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4759 | 47.59% |
| OATP2B1 inhibitior | - | 0.8422 | 84.22% |
| OATP1B1 inhibitior | + | 0.9370 | 93.70% |
| OATP1B3 inhibitior | + | 0.9720 | 97.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7635 | 76.35% |
| BSEP inhibitior | - | 0.9202 | 92.02% |
| P-glycoprotein inhibitior | - | 0.9163 | 91.63% |
| P-glycoprotein substrate | - | 0.8437 | 84.37% |
| CYP3A4 substrate | + | 0.5239 | 52.39% |
| CYP2C9 substrate | - | 0.5471 | 54.71% |
| CYP2D6 substrate | - | 0.7775 | 77.75% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.8185 | 81.85% |
| CYP2C19 inhibition | - | 0.8790 | 87.90% |
| CYP2D6 inhibition | - | 0.9225 | 92.25% |
| CYP1A2 inhibition | - | 0.7921 | 79.21% |
| CYP2C8 inhibition | - | 0.9114 | 91.14% |
| CYP inhibitory promiscuity | - | 0.7729 | 77.29% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | + | 0.8139 | 81.39% |
| Skin irritation | - | 0.5744 | 57.44% |
| Skin corrosion | - | 0.9564 | 95.64% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3958 | 39.58% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5359 | 53.59% |
| skin sensitisation | - | 0.6427 | 64.27% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4563 | 45.63% |
| Acute Oral Toxicity (c) | III | 0.7643 | 76.43% |
| Estrogen receptor binding | - | 0.7940 | 79.40% |
| Androgen receptor binding | - | 0.6374 | 63.74% |
| Thyroid receptor binding | - | 0.5708 | 57.08% |
| Glucocorticoid receptor binding | - | 0.5722 | 57.22% |
| Aromatase binding | - | 0.5365 | 53.65% |
| PPAR gamma | - | 0.7869 | 78.69% |
| Honey bee toxicity | - | 0.9462 | 94.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9146 | 91.46% |
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 | 97.02% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.30% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.73% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.59% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.66% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.38% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.81% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.33% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.26% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.74% | 90.17% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.22% | 95.50% |
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 | 139588530 |
| LOTUS | LTS0105401 |
| wikiData | Q105142266 |