3-[4-(3,4,5-Trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile
| Internal ID | d55aed85-a420-4a10-9ea4-8a9fb42a5625 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides |
| IUPAC Name | 3-[4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC#N)O)O)O |
| SMILES (Isomeric) | CC1C(C(C(C(O1)OC2=CC=C(C=C2)C=CC#N)O)O)O |
| InChI | InChI=1S/C15H17NO5/c1-9-12(17)13(18)14(19)15(20-9)21-11-6-4-10(5-7-11)3-2-8-16/h2-7,9,12-15,17-19H,1H3 |
| InChI Key | HHRFWKLBYKKKMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H17NO5 |
| Molecular Weight | 291.30 g/mol |
| Exact Mass | 291.11067264 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 3-[4-(3,4,5-Trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile](https://plantaedb.com/storage/docs/compounds/2023/11/3-4-345-trihydroxy-6-methyloxan-2-yloxyphenylprop-2-enenitrile.jpg "2D Structure of 3-[4-(3,4,5-Trihydroxy-6-methyloxan-2-yl)oxyphenyl]prop-2-enenitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6457 | 64.57% |
| Caco-2 | - | 0.6303 | 63.03% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5032 | 50.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9494 | 94.94% |
| OATP1B3 inhibitior | + | 0.9713 | 97.13% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8793 | 87.93% |
| P-glycoprotein inhibitior | - | 0.8681 | 86.81% |
| P-glycoprotein substrate | - | 0.9517 | 95.17% |
| CYP3A4 substrate | + | 0.5160 | 51.60% |
| CYP2C9 substrate | + | 0.5707 | 57.07% |
| CYP2D6 substrate | - | 0.8326 | 83.26% |
| CYP3A4 inhibition | + | 0.6124 | 61.24% |
| CYP2C9 inhibition | - | 0.7782 | 77.82% |
| CYP2C19 inhibition | - | 0.8772 | 87.72% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.6878 | 68.78% |
| CYP2C8 inhibition | - | 0.6867 | 68.67% |
| CYP inhibitory promiscuity | + | 0.6984 | 69.84% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.5196 | 51.96% |
| Eye corrosion | - | 0.9752 | 97.52% |
| Eye irritation | - | 0.9168 | 91.68% |
| Skin irritation | - | 0.7045 | 70.45% |
| Skin corrosion | - | 0.9220 | 92.20% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6106 | 61.06% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.6882 | 68.82% |
| skin sensitisation | - | 0.7138 | 71.38% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7426 | 74.26% |
| Acute Oral Toxicity (c) | III | 0.7058 | 70.58% |
| Estrogen receptor binding | + | 0.5296 | 52.96% |
| Androgen receptor binding | - | 0.7088 | 70.88% |
| Thyroid receptor binding | - | 0.5200 | 52.00% |
| Glucocorticoid receptor binding | + | 0.5662 | 56.62% |
| Aromatase binding | - | 0.4863 | 48.63% |
| PPAR gamma | + | 0.6054 | 60.54% |
| Honey bee toxicity | - | 0.7545 | 75.45% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8083 | 80.83% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 97.53% | 92.51% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.10% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.16% | 91.49% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.58% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.54% | 96.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.15% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.99% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.93% | 96.09% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 87.71% | 97.36% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.33% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.68% | 94.73% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 86.37% | 94.80% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.66% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.19% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.94% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.75% | 99.17% |
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 | 163031020 |
| LOTUS | LTS0136915 |
| wikiData | Q104167872 |