5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol
| Internal ID | b87ca383-866c-4b46-847e-901471efbffa |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamyl alcohols |
| IUPAC Name | 5-[2-[[2-(3,4-dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol |
| SMILES (Canonical) | CC(C(C=CC1=C(C(=CC=C1)O)COCC2=C(C=CC=C2O)C=CC(C(C)O)O)O)O |
| SMILES (Isomeric) | CC(C(C=CC1=C(C(=CC=C1)O)COCC2=C(C=CC=C2O)C=CC(C(C)O)O)O)O |
| InChI | InChI=1S/C24H30O7/c1-15(25)21(27)11-9-17-5-3-7-23(29)19(17)13-31-14-20-18(6-4-8-24(20)30)10-12-22(28)16(2)26/h3-12,15-16,21-22,25-30H,13-14H2,1-2H3 |
| InChI Key | IMWJOFJUOOBDIY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O7 |
| Molecular Weight | 430.50 g/mol |
| Exact Mass | 430.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 131.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of 5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/c8b47e70-8594-11ee-9fc9-1d0a87d5b4d8.jpg "2D Structure of 5-[2-[[2-(3,4-Dihydroxypent-1-enyl)-6-hydroxyphenyl]methoxymethyl]-3-hydroxyphenyl]pent-4-ene-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9685 | 96.85% |
| Caco-2 | - | 0.7333 | 73.33% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8751 | 87.51% |
| OATP2B1 inhibitior | - | 0.7110 | 71.10% |
| OATP1B1 inhibitior | + | 0.8588 | 85.88% |
| OATP1B3 inhibitior | + | 0.9648 | 96.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8878 | 88.78% |
| P-glycoprotein inhibitior | - | 0.5259 | 52.59% |
| P-glycoprotein substrate | - | 0.8706 | 87.06% |
| CYP3A4 substrate | - | 0.5493 | 54.93% |
| CYP2C9 substrate | - | 0.6007 | 60.07% |
| CYP2D6 substrate | - | 0.7470 | 74.70% |
| CYP3A4 inhibition | - | 0.7673 | 76.73% |
| CYP2C9 inhibition | - | 0.6794 | 67.94% |
| CYP2C19 inhibition | - | 0.6476 | 64.76% |
| CYP2D6 inhibition | - | 0.8535 | 85.35% |
| CYP1A2 inhibition | + | 0.8320 | 83.20% |
| CYP2C8 inhibition | - | 0.7567 | 75.67% |
| CYP inhibitory promiscuity | + | 0.5133 | 51.33% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6598 | 65.98% |
| Eye corrosion | - | 0.9901 | 99.01% |
| Eye irritation | - | 0.7856 | 78.56% |
| Skin irritation | - | 0.8503 | 85.03% |
| Skin corrosion | - | 0.9353 | 93.53% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7546 | 75.46% |
| Micronuclear | + | 0.5574 | 55.74% |
| Hepatotoxicity | - | 0.6012 | 60.12% |
| skin sensitisation | + | 0.5460 | 54.60% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6171 | 61.71% |
| Acute Oral Toxicity (c) | III | 0.8064 | 80.64% |
| Estrogen receptor binding | + | 0.8604 | 86.04% |
| Androgen receptor binding | + | 0.5699 | 56.99% |
| Thyroid receptor binding | + | 0.8115 | 81.15% |
| Glucocorticoid receptor binding | + | 0.5542 | 55.42% |
| Aromatase binding | + | 0.6246 | 62.46% |
| PPAR gamma | + | 0.7959 | 79.59% |
| Honey bee toxicity | - | 0.8798 | 87.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.41% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.54% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.60% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.52% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.25% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.70% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.29% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.70% | 99.15% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.31% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.84% | 99.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 83.60% | 97.23% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 83.60% | 90.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.46% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.09% | 93.99% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163081455 |
| LOTUS | LTS0266353 |
| wikiData | Q104168931 |