2-[[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile
| Internal ID | 81d536a0-6091-4c22-aa0d-613a68ead8d5 |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 2-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile |
| SMILES (Canonical) | CC(=CCC1=C(C=CC(=C1)C=C(C#N)C(=CC2=CC=C(C=C2)O)C#N)O)C |
| SMILES (Isomeric) | CC(=CCC1=C(C=CC(=C1)C=C(C#N)C(=CC2=CC=C(C=C2)O)C#N)O)C |
| InChI | InChI=1S/C23H20N2O2/c1-16(2)3-7-19-12-18(6-10-23(19)27)13-21(15-25)20(14-24)11-17-4-8-22(26)9-5-17/h3-6,8-13,26-27H,7H2,1-2H3 |
| InChI Key | MEHGRNDEWRTQNA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H20N2O2 |
| Molecular Weight | 356.40 g/mol |
| Exact Mass | 356.152477885 g/mol |
| Topological Polar Surface Area (TPSA) | 88.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 2-[[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile](https://plantaedb.com/storage/docs/compounds/2023/11/8de8f330-869f-11ee-89f9-9fa72af71dc8.jpg "2D Structure of 2-[[4-Hydroxy-3-(3-methylbut-2-enyl)phenyl]methylidene]-3-[(4-hydroxyphenyl)methylidene]butanedinitrile")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.8086 | 80.86% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8270 | 82.70% |
| OATP2B1 inhibitior | - | 0.5699 | 56.99% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9386 | 93.86% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9864 | 98.64% |
| P-glycoprotein inhibitior | + | 0.6174 | 61.74% |
| P-glycoprotein substrate | - | 0.8519 | 85.19% |
| CYP3A4 substrate | - | 0.5691 | 56.91% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.7234 | 72.34% |
| CYP3A4 inhibition | + | 0.8678 | 86.78% |
| CYP2C9 inhibition | + | 0.8922 | 89.22% |
| CYP2C19 inhibition | + | 0.8445 | 84.45% |
| CYP2D6 inhibition | - | 0.6816 | 68.16% |
| CYP1A2 inhibition | + | 0.9212 | 92.12% |
| CYP2C8 inhibition | - | 0.6088 | 60.88% |
| CYP inhibitory promiscuity | + | 0.9645 | 96.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6862 | 68.62% |
| Carcinogenicity (trinary) | Non-required | 0.6926 | 69.26% |
| Eye corrosion | - | 0.9780 | 97.80% |
| Eye irritation | - | 0.6645 | 66.45% |
| Skin irritation | - | 0.8507 | 85.07% |
| Skin corrosion | - | 0.9030 | 90.30% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8187 | 81.87% |
| Micronuclear | - | 0.5000 | 50.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.7469 | 74.69% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5462 | 54.62% |
| Acute Oral Toxicity (c) | III | 0.4941 | 49.41% |
| Estrogen receptor binding | + | 0.8490 | 84.90% |
| Androgen receptor binding | + | 0.8455 | 84.55% |
| Thyroid receptor binding | + | 0.8147 | 81.47% |
| Glucocorticoid receptor binding | + | 0.7836 | 78.36% |
| Aromatase binding | + | 0.7797 | 77.97% |
| PPAR gamma | + | 0.9050 | 90.50% |
| Honey bee toxicity | - | 0.8401 | 84.01% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.55% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 94.32% | 91.49% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 91.14% | 96.12% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.00% | 94.73% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 90.92% | 93.10% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 89.95% | 94.80% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.49% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.48% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.75% | 95.93% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.59% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.13% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.76% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.75% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 82.42% | 90.71% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.24% | 96.00% |
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 | 85216327 |
| LOTUS | LTS0158756 |
| wikiData | Q104171604 |