4-[(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,3-diol
| Internal ID | 5d5d5617-cac4-496e-a194-86d9c657b0b6 |
| Taxonomy | Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Cinnamylphenols |
| IUPAC Name | 4-[(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,3-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H20O6/c1-22-16-6-4-10(7-14(16)20)12(18)5-3-11-8-17(23-2)15(21)9-13(11)19/h4,6-9,12,18-21H,3,5H2,1-2H3/t12-/m0/s1 |
| InChI Key | HWBWIVIFJQOICR-LBPRGKRZSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H20O6 |
| Molecular Weight | 320.30 g/mol |
| Exact Mass | 320.12598835 g/mol |
| Topological Polar Surface Area (TPSA) | 99.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.49 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 4-[(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,3-diol](https://plantaedb.com/storage/docs/compounds/2023/11/4-3s-3-hydroxy-3-3-hydroxy-4-methoxyphenylpropyl-6-methoxybenzene-13-diol.jpg "2D Structure of 4-[(3S)-3-hydroxy-3-(3-hydroxy-4-methoxyphenyl)propyl]-6-methoxybenzene-1,3-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8913 | 89.13% |
| Caco-2 | + | 0.7249 | 72.49% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7698 | 76.98% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.9039 | 90.39% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8974 | 89.74% |
| P-glycoprotein inhibitior | - | 0.7481 | 74.81% |
| P-glycoprotein substrate | - | 0.6439 | 64.39% |
| CYP3A4 substrate | - | 0.5699 | 56.99% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | + | 0.5082 | 50.82% |
| CYP3A4 inhibition | - | 0.7470 | 74.70% |
| CYP2C9 inhibition | - | 0.6136 | 61.36% |
| CYP2C19 inhibition | + | 0.5655 | 56.55% |
| CYP2D6 inhibition | - | 0.7498 | 74.98% |
| CYP1A2 inhibition | + | 0.7285 | 72.85% |
| CYP2C8 inhibition | - | 0.6195 | 61.95% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.7145 | 71.45% |
| Eye corrosion | - | 0.9791 | 97.91% |
| Eye irritation | - | 0.6916 | 69.16% |
| Skin irritation | - | 0.7131 | 71.31% |
| Skin corrosion | - | 0.8113 | 81.13% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5938 | 59.38% |
| Micronuclear | - | 0.6782 | 67.82% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7804 | 78.04% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.8589 | 85.89% |
| Acute Oral Toxicity (c) | III | 0.7528 | 75.28% |
| Estrogen receptor binding | + | 0.7111 | 71.11% |
| Androgen receptor binding | - | 0.7333 | 73.33% |
| Thyroid receptor binding | + | 0.7679 | 76.79% |
| Glucocorticoid receptor binding | + | 0.6152 | 61.52% |
| Aromatase binding | - | 0.5302 | 53.02% |
| PPAR gamma | - | 0.5910 | 59.10% |
| Honey bee toxicity | - | 0.8886 | 88.86% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.7561 | 75.61% |
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 | 98.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.45% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.46% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 91.09% | 90.20% |
| CHEMBL2535 | P11166 | Glucose transporter | 90.84% | 98.75% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.77% | 96.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.49% | 99.17% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 87.07% | 89.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.80% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.41% | 99.15% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.29% | 93.31% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.46% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.45% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.37% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.33% | 93.99% |
| CHEMBL3194 | P02766 | Transthyretin | 80.32% | 90.71% |
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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| There are no matching plants. |
| PubChem | 162988694 |
| LOTUS | LTS0244324 |
| wikiData | Q105034586 |