(2S)-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol
| Internal ID | cabd39cc-6768-4251-97c5-045a1900b6bd |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | (2S)-3-(4-hydroxy-3,5-dimethoxyphenyl)propane-1,2-diol |
| SMILES (Canonical) | COC1=CC(=CC(=C1O)OC)CC(CO)O |
| SMILES (Isomeric) | COC1=CC(=CC(=C1O)OC)C[C@@H](CO)O |
| InChI | InChI=1S/C11H16O5/c1-15-9-4-7(3-8(13)6-12)5-10(16-2)11(9)14/h4-5,8,12-14H,3,6H2,1-2H3/t8-/m0/s1 |
| InChI Key | IMVVRJZYFJNFBX-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H16O5 |
| Molecular Weight | 228.24 g/mol |
| Exact Mass | 228.09977361 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9619 | 96.19% |
| Caco-2 | + | 0.5927 | 59.27% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8180 | 81.80% |
| OATP2B1 inhibitior | - | 0.8587 | 85.87% |
| OATP1B1 inhibitior | + | 0.8275 | 82.75% |
| OATP1B3 inhibitior | + | 0.9651 | 96.51% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9607 | 96.07% |
| P-glycoprotein inhibitior | - | 0.9382 | 93.82% |
| P-glycoprotein substrate | - | 0.7707 | 77.07% |
| CYP3A4 substrate | - | 0.5971 | 59.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3947 | 39.47% |
| CYP3A4 inhibition | - | 0.9039 | 90.39% |
| CYP2C9 inhibition | - | 0.9653 | 96.53% |
| CYP2C19 inhibition | - | 0.9135 | 91.35% |
| CYP2D6 inhibition | - | 0.9445 | 94.45% |
| CYP1A2 inhibition | - | 0.5118 | 51.18% |
| CYP2C8 inhibition | - | 0.6819 | 68.19% |
| CYP inhibitory promiscuity | - | 0.9467 | 94.67% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7016 | 70.16% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | + | 0.6842 | 68.42% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7937 | 79.37% |
| Micronuclear | - | 0.6727 | 67.27% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.6023 | 60.23% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8600 | 86.00% |
| Acute Oral Toxicity (c) | III | 0.8188 | 81.88% |
| Estrogen receptor binding | - | 0.6141 | 61.41% |
| Androgen receptor binding | - | 0.6986 | 69.86% |
| Thyroid receptor binding | + | 0.5136 | 51.36% |
| Glucocorticoid receptor binding | - | 0.6378 | 63.78% |
| Aromatase binding | - | 0.7062 | 70.62% |
| PPAR gamma | - | 0.6545 | 65.45% |
| Honey bee toxicity | - | 0.9049 | 90.49% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.5997 | 59.97% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.38% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.36% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.35% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.56% | 99.17% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 89.63% | 90.20% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.52% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.65% | 90.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.33% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.02% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.36% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86330909 |
| NPASS | NPC236443 |
| LOTUS | LTS0002834 |
| wikiData | Q105115954 |