Phenol, 2-methoxy-4-(1-propenyl)-, sodium salt
| Internal ID | 68d6a0ef-5a2f-478d-a0e4-4d37e481f0c6 |
| Taxonomy | Benzenoids > Phenol ethers > Anisoles |
| IUPAC Name | sodium;2-methoxy-4-prop-1-enylphenolate |
| SMILES (Canonical) | CC=CC1=CC(=C(C=C1)[O-])OC.[Na+] |
| SMILES (Isomeric) | CC=CC1=CC(=C(C=C1)[O-])OC.[Na+] |
| InChI | InChI=1S/C10H12O2.Na/c1-3-4-8-5-6-9(11)10(7-8)12-2;/h3-7,11H,1-2H3;/q;+1/p-1 |
| InChI Key | SKPCFEKMDDAMPN-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11NaO2 |
| Molecular Weight | 186.18 g/mol |
| Exact Mass | 186.06567387 g/mol |
| Topological Polar Surface Area (TPSA) | 32.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | -1.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Phenol, 2-methoxy-4-(1-propenyl)-, sodium salt |
| DTXSID9069970 |
| RefChem:369052 |
| DTXCID9044033 |
| NS00087959 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9865 | 98.65% |
| Caco-2 | + | 0.8918 | 89.18% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.6994 | 69.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8985 | 89.85% |
| OATP1B3 inhibitior | + | 0.9681 | 96.81% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8509 | 85.09% |
| P-glycoprotein inhibitior | - | 0.9866 | 98.66% |
| P-glycoprotein substrate | - | 0.8878 | 88.78% |
| CYP3A4 substrate | - | 0.6358 | 63.58% |
| CYP2C9 substrate | - | 0.6216 | 62.16% |
| CYP2D6 substrate | - | 0.7840 | 78.40% |
| CYP3A4 inhibition | - | 0.8877 | 88.77% |
| CYP2C9 inhibition | - | 0.8983 | 89.83% |
| CYP2C19 inhibition | - | 0.5968 | 59.68% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | + | 0.5920 | 59.20% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7349 | 73.49% |
| Carcinogenicity (trinary) | Non-required | 0.4832 | 48.32% |
| Eye corrosion | - | 0.5774 | 57.74% |
| Eye irritation | + | 0.9898 | 98.98% |
| Skin irritation | + | 0.5670 | 56.70% |
| Skin corrosion | - | 0.8574 | 85.74% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6245 | 62.45% |
| Micronuclear | - | 0.7667 | 76.67% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | + | 0.6467 | 64.67% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7395 | 73.95% |
| Acute Oral Toxicity (c) | III | 0.8280 | 82.80% |
| Estrogen receptor binding | - | 0.6637 | 66.37% |
| Androgen receptor binding | - | 0.5686 | 56.86% |
| Thyroid receptor binding | - | 0.7687 | 76.87% |
| Glucocorticoid receptor binding | - | 0.7509 | 75.09% |
| Aromatase binding | - | 0.8527 | 85.27% |
| PPAR gamma | - | 0.6276 | 62.76% |
| Honey bee toxicity | - | 0.8716 | 87.16% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.8100 | 81.00% |
| Fish aquatic toxicity | + | 0.8802 | 88.02% |
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 |
|---|---|---|---|---|
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.03% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.81% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.55% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.05% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.04% | 96.09% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 86.98% | 96.74% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.41% | 90.24% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 83.62% | 89.62% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.61% | 90.00% |
| CHEMBL3194 | P02766 | Transthyretin | 82.12% | 90.71% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.36% | 93.31% |
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