3-[2',6-Dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid
| Internal ID | df5b1efa-ff2b-4a0d-87ae-33ac7775e7de |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Biphenyls and derivatives |
| IUPAC Name | (E)-3-[4-hydroxy-3-(2-hydroxy-5-prop-2-enylphenyl)phenyl]prop-2-enoic acid |
| SMILES (Canonical) | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)C=CC(=O)O)O |
| SMILES (Isomeric) | C=CCC1=CC(=C(C=C1)O)C2=C(C=CC(=C2)/C=C/C(=O)O)O |
| InChI | InChI=1S/C18H16O4/c1-2-3-12-4-7-16(19)14(10-12)15-11-13(5-8-17(15)20)6-9-18(21)22/h2,4-11,19-20H,1,3H2,(H,21,22)/b9-6+ |
| InChI Key | SUGCCWKDSPUMMB-RMKNXTFCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H16O4 |
| Molecular Weight | 296.30 g/mol |
| Exact Mass | 296.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.59 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 3-[2',6-Dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid](https://plantaedb.com/storage/docs/compounds/2023/07/3-26-dihydroxy-5-2-propenyl11-biphenyl-3-yl-e-2-propenoic-acid.jpg "2D Structure of 3-[2',6-Dihydroxy-5'-(2-propenyl)[1,1'-biphenyl]-3-yl]-(e)-2-propenoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9889 | 98.89% |
| Caco-2 | - | 0.8560 | 85.60% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8750 | 87.50% |
| OATP2B1 inhibitior | - | 0.5762 | 57.62% |
| OATP1B1 inhibitior | + | 0.9206 | 92.06% |
| OATP1B3 inhibitior | + | 0.8502 | 85.02% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | + | 0.7826 | 78.26% |
| P-glycoprotein inhibitior | - | 0.8788 | 87.88% |
| P-glycoprotein substrate | - | 0.9177 | 91.77% |
| CYP3A4 substrate | - | 0.6125 | 61.25% |
| CYP2C9 substrate | - | 0.5973 | 59.73% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.5757 | 57.57% |
| CYP2C9 inhibition | + | 0.7511 | 75.11% |
| CYP2C19 inhibition | + | 0.6550 | 65.50% |
| CYP2D6 inhibition | - | 0.9237 | 92.37% |
| CYP1A2 inhibition | - | 0.7131 | 71.31% |
| CYP2C8 inhibition | + | 0.6826 | 68.26% |
| CYP inhibitory promiscuity | + | 0.6339 | 63.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6812 | 68.12% |
| Carcinogenicity (trinary) | Non-required | 0.6656 | 66.56% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | + | 0.5332 | 53.32% |
| Skin irritation | - | 0.5692 | 56.92% |
| Skin corrosion | - | 0.9662 | 96.62% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7337 | 73.37% |
| Micronuclear | + | 0.7459 | 74.59% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5497 | 54.97% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.8354 | 83.54% |
| Acute Oral Toxicity (c) | III | 0.7265 | 72.65% |
| Estrogen receptor binding | + | 0.8786 | 87.86% |
| Androgen receptor binding | + | 0.7727 | 77.27% |
| Thyroid receptor binding | - | 0.5182 | 51.82% |
| Glucocorticoid receptor binding | + | 0.8818 | 88.18% |
| Aromatase binding | + | 0.8525 | 85.25% |
| PPAR gamma | + | 0.8840 | 88.40% |
| Honey bee toxicity | - | 0.8681 | 86.81% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 98.78% | 91.49% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 92.48% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.71% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.13% | 95.50% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.52% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.84% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.40% | 99.17% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 84.26% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.14% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.77% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.39% | 96.09% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.72% | 80.78% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.35% | 89.00% |
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