(1R,2S)-1-(4-Methoxyphenyl)-1,2-propanediol
| Internal ID | d3a58a62-72a4-4016-9193-5a0333938705 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | (1R,2S)-1-(4-methoxyphenyl)propane-1,2-diol |
| SMILES (Canonical) | CC(C(C1=CC=C(C=C1)OC)O)O |
| SMILES (Isomeric) | C[C@@H]([C@@H](C1=CC=C(C=C1)OC)O)O |
| InChI | InChI=1S/C10H14O3/c1-7(11)10(12)8-3-5-9(13-2)6-4-8/h3-7,10-12H,1-2H3/t7-,10-/m0/s1 |
| InChI Key | MRDZSBVJWOXBRW-XVKPBYJWSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H14O3 |
| Molecular Weight | 182.22 g/mol |
| Exact Mass | 182.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| CHEMBL553164 |
| (1R,2S)-1-(4-Methoxyphenyl)-1,2-propanediol |
| (1r,2s)-1-(4'-methoxyphenyl)-1,2-propanediol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9813 | 98.13% |
| Caco-2 | + | 0.7105 | 71.05% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8611 | 86.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9467 | 94.67% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9308 | 93.08% |
| P-glycoprotein inhibitior | - | 0.9758 | 97.58% |
| P-glycoprotein substrate | - | 0.9299 | 92.99% |
| CYP3A4 substrate | - | 0.7273 | 72.73% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | + | 0.3841 | 38.41% |
| CYP3A4 inhibition | - | 0.9375 | 93.75% |
| CYP2C9 inhibition | - | 0.9202 | 92.02% |
| CYP2C19 inhibition | - | 0.8755 | 87.55% |
| CYP2D6 inhibition | - | 0.9471 | 94.71% |
| CYP1A2 inhibition | - | 0.8339 | 83.39% |
| CYP2C8 inhibition | - | 0.9897 | 98.97% |
| CYP inhibitory promiscuity | - | 0.8955 | 89.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7036 | 70.36% |
| Carcinogenicity (trinary) | Non-required | 0.4945 | 49.45% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | - | 0.7663 | 76.63% |
| Skin irritation | + | 0.7267 | 72.67% |
| Skin corrosion | - | 0.6945 | 69.45% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5878 | 58.78% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6460 | 64.60% |
| skin sensitisation | + | 0.5810 | 58.10% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6771 | 67.71% |
| Acute Oral Toxicity (c) | III | 0.9054 | 90.54% |
| Estrogen receptor binding | - | 0.9051 | 90.51% |
| Androgen receptor binding | - | 0.6316 | 63.16% |
| Thyroid receptor binding | - | 0.7616 | 76.16% |
| Glucocorticoid receptor binding | - | 0.8360 | 83.60% |
| Aromatase binding | - | 0.8918 | 89.18% |
| PPAR gamma | - | 0.6652 | 66.52% |
| Honey bee toxicity | - | 0.9647 | 96.47% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | - | 0.4254 | 42.54% |
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 | 95.51% | 96.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 94.17% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.03% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.74% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.61% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.25% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.67% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.33% | 93.31% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.87% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.39% | 90.17% |
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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| PubChem | 9799166 |
| NPASS | NPC251306 |
| LOTUS | LTS0151391 |
| wikiData | Q105170511 |