Phenol, 2-[3-hydroxy-4-(2-propenyl)phenoxy]-5-(2-propenyl)-
| Internal ID | 10737232-8cc6-484a-8e6e-f782ac5c4956 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Diphenylethers |
| IUPAC Name | 2-(3-hydroxy-4-prop-2-enylphenoxy)-5-prop-2-enylphenol |
| SMILES (Canonical) | C=CCC1=CC(=C(C=C1)OC2=CC(=C(C=C2)CC=C)O)O |
| SMILES (Isomeric) | C=CCC1=CC(=C(C=C1)OC2=CC(=C(C=C2)CC=C)O)O |
| InChI | InChI=1S/C18H18O3/c1-3-5-13-7-10-18(17(20)11-13)21-15-9-8-14(6-4-2)16(19)12-15/h3-4,7-12,19-20H,1-2,5-6H2 |
| InChI Key | ZCILODAAHLISPY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H18O3 |
| Molecular Weight | 282.30 g/mol |
| Exact Mass | 282.125594432 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 4.35 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| Phenol, 2-[3-hydroxy-4-(2-propenyl)phenoxy]-5-(2-propenyl)- |
| SCHEMBL18838046 |
| 2-(3-hydroxy-4-prop-2-enylphenoxy)-5-prop-2-enylphenol |
| DTXSID20434267 |
| 3-(2-Hydroxy-4-allylphenoxy)-6-allylphenol |
![2D Structure of Phenol, 2-[3-hydroxy-4-(2-propenyl)phenoxy]-5-(2-propenyl)-](https://plantaedb.com/storage/docs/compounds/2023/07/phenol-2-3-hydroxy-4-2-propenylphenoxy-5-2-propenyl-.jpg "2D Structure of Phenol, 2-[3-hydroxy-4-(2-propenyl)phenoxy]-5-(2-propenyl)-")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9779 | 97.79% |
| Caco-2 | - | 0.7009 | 70.09% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.5767 | 57.67% |
| OATP1B1 inhibitior | + | 0.9188 | 91.88% |
| OATP1B3 inhibitior | + | 0.9454 | 94.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.4663 | 46.63% |
| P-glycoprotein inhibitior | - | 0.8093 | 80.93% |
| P-glycoprotein substrate | - | 0.9367 | 93.67% |
| CYP3A4 substrate | - | 0.5492 | 54.92% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | + | 0.3864 | 38.64% |
| CYP3A4 inhibition | - | 0.6789 | 67.89% |
| CYP2C9 inhibition | + | 0.6528 | 65.28% |
| CYP2C19 inhibition | + | 0.7916 | 79.16% |
| CYP2D6 inhibition | - | 0.8455 | 84.55% |
| CYP1A2 inhibition | + | 0.6958 | 69.58% |
| CYP2C8 inhibition | + | 0.8403 | 84.03% |
| CYP inhibitory promiscuity | + | 0.8354 | 83.54% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7694 | 76.94% |
| Carcinogenicity (trinary) | Non-required | 0.5608 | 56.08% |
| Eye corrosion | - | 0.9543 | 95.43% |
| Eye irritation | + | 0.9074 | 90.74% |
| Skin irritation | - | 0.5841 | 58.41% |
| Skin corrosion | - | 0.8211 | 82.11% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4467 | 44.67% |
| Micronuclear | + | 0.5159 | 51.59% |
| Hepatotoxicity | + | 0.6408 | 64.08% |
| skin sensitisation | + | 0.7213 | 72.13% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.5547 | 55.47% |
| Acute Oral Toxicity (c) | III | 0.8215 | 82.15% |
| Estrogen receptor binding | + | 0.8321 | 83.21% |
| Androgen receptor binding | - | 0.5125 | 51.25% |
| Thyroid receptor binding | + | 0.6320 | 63.20% |
| Glucocorticoid receptor binding | + | 0.7706 | 77.06% |
| Aromatase binding | + | 0.8636 | 86.36% |
| PPAR gamma | + | 0.8756 | 87.56% |
| Honey bee toxicity | - | 0.6546 | 65.46% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9935 | 99.35% |
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 | 96.38% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 95.02% | 90.71% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 94.10% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.05% | 99.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 93.46% | 91.49% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 92.14% | 83.57% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 90.93% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.65% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.22% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.21% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.09% | 96.09% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.90% | 99.15% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.71% | 96.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.80% | 90.24% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 86.56% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.84% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.06% | 94.00% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 83.97% | 95.78% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.49% | 95.89% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.52% | 86.92% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.64% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10016628 |
| NPASS | NPC39333 |
| LOTUS | LTS0136238 |
| wikiData | Q82248625 |