2-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-prop-1-enylphenol
| Internal ID | 480a3a48-4748-48eb-a42f-35c362e8e24b |
| Taxonomy | Lignans, neolignans and related compounds |
| IUPAC Name | 2-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-prop-1-enylphenol |
| SMILES (Canonical) | CC=CC1=CC(=C(C=C1)OC(C)C(C2=CC(=C(C=C2)O)OC)O)O |
| SMILES (Isomeric) | CC=CC1=CC(=C(C=C1)O[C@@H](C)[C@H](C2=CC(=C(C=C2)O)OC)O)O |
| InChI | InChI=1S/C19H22O5/c1-4-5-13-6-9-17(16(21)10-13)24-12(2)19(22)14-7-8-15(20)18(11-14)23-3/h4-12,19-22H,1-3H3/t12-,19+/m0/s1 |
| InChI Key | RXZPLAHSPWAGJM-HXPMCKFVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H22O5 |
| Molecular Weight | 330.40 g/mol |
| Exact Mass | 330.14672380 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.64 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 2-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-prop-1-enylphenol](https://plantaedb.com/storage/docs/compounds/2023/11/2-1s2s-1-hydroxy-1-4-hydroxy-3-methoxyphenylpropan-2-yloxy-5-prop-1-enylphenol.jpg "2D Structure of 2-[(1S,2S)-1-hydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-5-prop-1-enylphenol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9856 | 98.56% |
| Caco-2 | + | 0.6800 | 68.00% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7444 | 74.44% |
| OATP2B1 inhibitior | - | 0.8550 | 85.50% |
| OATP1B1 inhibitior | + | 0.8821 | 88.21% |
| OATP1B3 inhibitior | + | 0.9346 | 93.46% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6361 | 63.61% |
| P-glycoprotein inhibitior | - | 0.5784 | 57.84% |
| P-glycoprotein substrate | - | 0.6642 | 66.42% |
| CYP3A4 substrate | - | 0.5520 | 55.20% |
| CYP2C9 substrate | - | 0.6108 | 61.08% |
| CYP2D6 substrate | - | 0.6804 | 68.04% |
| CYP3A4 inhibition | + | 0.5309 | 53.09% |
| CYP2C9 inhibition | - | 0.6516 | 65.16% |
| CYP2C19 inhibition | + | 0.7389 | 73.89% |
| CYP2D6 inhibition | - | 0.8188 | 81.88% |
| CYP1A2 inhibition | + | 0.7624 | 76.24% |
| CYP2C8 inhibition | - | 0.6711 | 67.11% |
| CYP inhibitory promiscuity | + | 0.7942 | 79.42% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7538 | 75.38% |
| Carcinogenicity (trinary) | Non-required | 0.5580 | 55.80% |
| Eye corrosion | - | 0.9778 | 97.78% |
| Eye irritation | - | 0.7792 | 77.92% |
| Skin irritation | - | 0.7978 | 79.78% |
| Skin corrosion | - | 0.9672 | 96.72% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7011 | 70.11% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.6557 | 65.57% |
| skin sensitisation | - | 0.7712 | 77.12% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | - | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7834 | 78.34% |
| Acute Oral Toxicity (c) | III | 0.6423 | 64.23% |
| Estrogen receptor binding | + | 0.5923 | 59.23% |
| Androgen receptor binding | - | 0.4938 | 49.38% |
| Thyroid receptor binding | + | 0.6828 | 68.28% |
| Glucocorticoid receptor binding | + | 0.6416 | 64.16% |
| Aromatase binding | + | 0.6205 | 62.05% |
| PPAR gamma | + | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.7741 | 77.41% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9831 | 98.31% |
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 | 96.51% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 95.07% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.51% | 96.09% |
| CHEMBL3194 | P02766 | Transthyretin | 92.21% | 90.71% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 91.41% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 91.14% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.51% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.45% | 90.00% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 90.42% | 90.20% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.35% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.57% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.98% | 99.15% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 87.38% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.91% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.57% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.22% | 91.49% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.10% | 85.14% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.97% | 89.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.57% | 93.31% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.45% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.43% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.51% | 100.00% |
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 | 163024144 |
| LOTUS | LTS0180423 |
| wikiData | Q105247387 |