(2S)-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol
| Internal ID | 02bc2ab3-d76e-4ee1-8e6d-44a809df887c |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl alcohols |
| IUPAC Name | (2S)-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O6/c1-9-12(21-8-13(18)15(2,3)19)5-10(6-16)11(7-17)14(9)20-4/h5,13,16-19H,6-8H2,1-4H3/t13-/m0/s1 |
| InChI Key | MAQMWSUGBCIGLJ-ZDUSSCGKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H24O6 |
| Molecular Weight | 300.35 g/mol |
| Exact Mass | 300.15728848 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | 0.50 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (2S)-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/2s-1-45-bishydroxymethyl-3-methoxy-2-methylphenoxy-3-methylbutane-23-diol.jpg "2D Structure of (2S)-1-[4,5-bis(hydroxymethyl)-3-methoxy-2-methylphenoxy]-3-methylbutane-2,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9567 | 95.67% |
| Caco-2 | + | 0.5358 | 53.58% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5749 | 57.49% |
| P-glycoprotein inhibitior | - | 0.8815 | 88.15% |
| P-glycoprotein substrate | - | 0.7739 | 77.39% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7048 | 70.48% |
| CYP3A4 inhibition | - | 0.7307 | 73.07% |
| CYP2C9 inhibition | - | 0.8536 | 85.36% |
| CYP2C19 inhibition | - | 0.8202 | 82.02% |
| CYP2D6 inhibition | - | 0.9355 | 93.55% |
| CYP1A2 inhibition | - | 0.5423 | 54.23% |
| CYP2C8 inhibition | - | 0.6996 | 69.96% |
| CYP inhibitory promiscuity | - | 0.9528 | 95.28% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6133 | 61.33% |
| Eye corrosion | - | 0.9913 | 99.13% |
| Eye irritation | - | 0.9533 | 95.33% |
| Skin irritation | - | 0.7618 | 76.18% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3658 | 36.58% |
| Micronuclear | - | 0.8319 | 83.19% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6209 | 62.09% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.9062 | 90.62% |
| Acute Oral Toxicity (c) | III | 0.7604 | 76.04% |
| Estrogen receptor binding | - | 0.5916 | 59.16% |
| Androgen receptor binding | - | 0.5450 | 54.50% |
| Thyroid receptor binding | + | 0.6874 | 68.74% |
| Glucocorticoid receptor binding | + | 0.6002 | 60.02% |
| Aromatase binding | - | 0.4887 | 48.87% |
| PPAR gamma | + | 0.7019 | 70.19% |
| Honey bee toxicity | - | 0.9002 | 90.02% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.8132 | 81.32% |
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 | 95.53% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.55% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.27% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.54% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.50% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.42% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.66% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.35% | 83.82% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 87.94% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.26% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.17% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.12% | 90.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.94% | 87.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.55% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.32% | 98.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.56% | 99.43% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.38% | 92.62% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.08% | 94.00% |
| CHEMBL235 | P37231 | Peroxisome proliferator-activated receptor gamma | 80.83% | 95.39% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 80.75% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 80.17% | 89.62% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.12% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25763833 |
| LOTUS | LTS0224883 |
| wikiData | Q105160471 |