(Z)-2-(4-methylpent-3-enyl)but-2-ene-1,4-diol
| Internal ID | c4cc30d7-f477-4861-b2fa-b40493b784db |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Acyclic monoterpenoids |
| IUPAC Name | (Z)-2-(4-methylpent-3-enyl)but-2-ene-1,4-diol |
| SMILES (Canonical) | CC(=CCCC(=CCO)CO)C |
| SMILES (Isomeric) | CC(=CCC/C(=C/CO)/CO)C |
| InChI | InChI=1S/C10H18O2/c1-9(2)4-3-5-10(8-12)6-7-11/h4,6,11-12H,3,5,7-8H2,1-2H3/b10-6- |
| InChI Key | GIABTDUEDSBLGQ-POHAHGRESA-N |
| Popularity | 7 references in papers |
| Molecular Formula | C10H18O2 |
| Molecular Weight | 170.25 g/mol |
| Exact Mass | 170.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9758 | 97.58% |
| Caco-2 | + | 0.8124 | 81.24% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4845 | 48.45% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9303 | 93.03% |
| OATP1B3 inhibitior | + | 0.9449 | 94.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8626 | 86.26% |
| P-glycoprotein inhibitior | - | 0.9799 | 97.99% |
| P-glycoprotein substrate | - | 0.9489 | 94.89% |
| CYP3A4 substrate | - | 0.6346 | 63.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.9319 | 93.19% |
| CYP2C9 inhibition | - | 0.8654 | 86.54% |
| CYP2C19 inhibition | - | 0.8938 | 89.38% |
| CYP2D6 inhibition | - | 0.9091 | 90.91% |
| CYP1A2 inhibition | - | 0.8554 | 85.54% |
| CYP2C8 inhibition | - | 0.9800 | 98.00% |
| CYP inhibitory promiscuity | - | 0.8262 | 82.62% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6457 | 64.57% |
| Eye corrosion | + | 0.5786 | 57.86% |
| Eye irritation | + | 0.9191 | 91.91% |
| Skin irritation | - | 0.6421 | 64.21% |
| Skin corrosion | - | 0.9344 | 93.44% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6595 | 65.95% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.7250 | 72.50% |
| skin sensitisation | + | 0.7962 | 79.62% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.9309 | 93.09% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5845 | 58.45% |
| Acute Oral Toxicity (c) | III | 0.5345 | 53.45% |
| Estrogen receptor binding | - | 0.9271 | 92.71% |
| Androgen receptor binding | - | 0.8848 | 88.48% |
| Thyroid receptor binding | - | 0.8664 | 86.64% |
| Glucocorticoid receptor binding | - | 0.7849 | 78.49% |
| Aromatase binding | - | 0.8230 | 82.30% |
| PPAR gamma | - | 0.7986 | 79.86% |
| Honey bee toxicity | - | 0.8983 | 89.83% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8761 | 87.61% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.78% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.55% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.03% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.93% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.79% | 98.95% |
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 | 14310718 |
| LOTUS | LTS0156895 |
| wikiData | Q105008827 |