2-(3,8-Dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propane-1,2-diol
| Internal ID | 30e33e7a-c7af-451e-9ef5-e54f8988d406 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | 2-(3,8-dimethyl-1,2,3,3a,4,5,6,7-octahydroazulen-5-yl)propane-1,2-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O2/c1-10-4-6-12(15(3,17)9-16)8-14-11(2)5-7-13(10)14/h11-12,14,16-17H,4-9H2,1-3H3 |
| InChI Key | OUYSUIFFVMUYNC-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 | 1.90 |
| Atomic LogP (AlogP) | 2.89 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9888 | 98.88% |
| Caco-2 | + | 0.7075 | 70.75% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.5885 | 58.85% |
| OATP2B1 inhibitior | - | 0.8462 | 84.62% |
| OATP1B1 inhibitior | + | 0.9157 | 91.57% |
| OATP1B3 inhibitior | + | 0.9629 | 96.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8069 | 80.69% |
| P-glycoprotein inhibitior | - | 0.9307 | 93.07% |
| P-glycoprotein substrate | - | 0.7493 | 74.93% |
| CYP3A4 substrate | + | 0.5200 | 52.00% |
| CYP2C9 substrate | - | 0.7632 | 76.32% |
| CYP2D6 substrate | - | 0.7717 | 77.17% |
| CYP3A4 inhibition | - | 0.7993 | 79.93% |
| CYP2C9 inhibition | - | 0.6944 | 69.44% |
| CYP2C19 inhibition | - | 0.7413 | 74.13% |
| CYP2D6 inhibition | - | 0.9074 | 90.74% |
| CYP1A2 inhibition | - | 0.7260 | 72.60% |
| CYP2C8 inhibition | - | 0.7311 | 73.11% |
| CYP inhibitory promiscuity | - | 0.8620 | 86.20% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6548 | 65.48% |
| Eye corrosion | - | 0.9712 | 97.12% |
| Eye irritation | + | 0.5367 | 53.67% |
| Skin irritation | - | 0.6639 | 66.39% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6036 | 60.36% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5021 | 50.21% |
| skin sensitisation | - | 0.6373 | 63.73% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7728 | 77.28% |
| Acute Oral Toxicity (c) | III | 0.7040 | 70.40% |
| Estrogen receptor binding | - | 0.6321 | 63.21% |
| Androgen receptor binding | - | 0.5000 | 50.00% |
| Thyroid receptor binding | + | 0.5426 | 54.26% |
| Glucocorticoid receptor binding | + | 0.6252 | 62.52% |
| Aromatase binding | - | 0.7237 | 72.37% |
| PPAR gamma | - | 0.8179 | 81.79% |
| Honey bee toxicity | - | 0.9488 | 94.88% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.8071 | 80.71% |
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 | 97.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.05% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.39% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.09% | 97.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.93% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.87% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.18% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.10% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.97% | 91.11% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 80.82% | 90.93% |
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 | 163064137 |
| LOTUS | LTS0137291 |
| wikiData | Q104193772 |