Viridenepoxydiol
| Internal ID | 50215027-432b-49bd-8601-79b6d8ad710b |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Monocyclic monoterpenoids |
| IUPAC Name | 3,5,9-trimethyl-2-(oxiran-2-yl)dec-8-ene-2,5-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H28O3/c1-11(2)7-6-8-14(4,16)9-12(3)15(5,17)13-10-18-13/h7,12-13,16-17H,6,8-10H2,1-5H3 |
| InChI Key | HBWYIBVXDOPMMA-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H28O3 |
| Molecular Weight | 256.38 g/mol |
| Exact Mass | 256.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| RefChem:934075 |
| 3,5,9-trimethyl-2-oxiranyl-dec-8-ene-2,5-diol |
| CHEBI:203136 |
| 3,5,9-trimethyl-2-(oxiran-2-yl)dec-8-ene-2,5-diol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9684 | 96.84% |
| Caco-2 | + | 0.8418 | 84.18% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6168 | 61.68% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9119 | 91.19% |
| OATP1B3 inhibitior | + | 0.9595 | 95.95% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7791 | 77.91% |
| BSEP inhibitior | - | 0.6328 | 63.28% |
| P-glycoprotein inhibitior | - | 0.9015 | 90.15% |
| P-glycoprotein substrate | - | 0.8262 | 82.62% |
| CYP3A4 substrate | - | 0.5173 | 51.73% |
| CYP2C9 substrate | - | 0.7818 | 78.18% |
| CYP2D6 substrate | - | 0.7808 | 78.08% |
| CYP3A4 inhibition | - | 0.8090 | 80.90% |
| CYP2C9 inhibition | - | 0.6332 | 63.32% |
| CYP2C19 inhibition | - | 0.6416 | 64.16% |
| CYP2D6 inhibition | - | 0.9080 | 90.80% |
| CYP1A2 inhibition | - | 0.7123 | 71.23% |
| CYP2C8 inhibition | - | 0.9158 | 91.58% |
| CYP inhibitory promiscuity | - | 0.8484 | 84.84% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8128 | 81.28% |
| Carcinogenicity (trinary) | Non-required | 0.6113 | 61.13% |
| Eye corrosion | - | 0.9539 | 95.39% |
| Eye irritation | - | 0.5077 | 50.77% |
| Skin irritation | - | 0.6696 | 66.96% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5379 | 53.79% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.6462 | 64.62% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.7007 | 70.07% |
| Acute Oral Toxicity (c) | III | 0.5498 | 54.98% |
| Estrogen receptor binding | - | 0.5984 | 59.84% |
| Androgen receptor binding | - | 0.8240 | 82.40% |
| Thyroid receptor binding | + | 0.6316 | 63.16% |
| Glucocorticoid receptor binding | - | 0.6218 | 62.18% |
| Aromatase binding | - | 0.4948 | 49.48% |
| PPAR gamma | - | 0.5859 | 58.59% |
| Honey bee toxicity | - | 0.7720 | 77.20% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8600 | 86.00% |
| Fish aquatic toxicity | + | 0.7926 | 79.26% |
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 | 97.29% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.01% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.07% | 85.14% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.00% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.28% | 91.11% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.22% | 95.58% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.82% | 96.47% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.26% | 97.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.22% | 94.73% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.08% | 92.68% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.76% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.37% | 96.09% |
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 | 16084713 |
| LOTUS | LTS0020187 |
| wikiData | Q77375675 |