[(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] benzoate
| Internal ID | 5c9df71f-13e4-4292-8a75-68d86d2019b5 |
| Taxonomy | Lignans, neolignans and related compounds > Dibenzylbutane lignans |
| IUPAC Name | [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] benzoate |
| SMILES (Canonical) | COC1=C(C=CC(=C1)CC(COC(=O)C2=CC=CC=C2)C(CC3=CC(=C(C=C3)O)OC)COC(=O)C4=CC=CC=C4)O |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)C[C@@H](COC(=O)C2=CC=CC=C2)[C@@H](CC3=CC(=C(C=C3)O)OC)COC(=O)C4=CC=CC=C4)O |
| InChI | InChI=1S/C34H34O8/c1-39-31-19-23(13-15-29(31)35)17-27(21-41-33(37)25-9-5-3-6-10-25)28(18-24-14-16-30(36)32(20-24)40-2)22-42-34(38)26-11-7-4-8-12-26/h3-16,19-20,27-28,35-36H,17-18,21-22H2,1-2H3/t27-,28-/m0/s1 |
| InChI Key | RQQATRNILDTCMJ-NSOVKSMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H34O8 |
| Molecular Weight | 570.60 g/mol |
| Exact Mass | 570.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 5.85 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/992eee50-856d-11ee-b78c-bf9a49c89ba1.jpg "2D Structure of [(2R,3R)-3-(benzoyloxymethyl)-4-(4-hydroxy-3-methoxyphenyl)-2-[(4-hydroxy-3-methoxyphenyl)methyl]butyl] benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9416 | 94.16% |
| Caco-2 | - | 0.7442 | 74.42% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.9380 | 93.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9105 | 91.05% |
| OATP1B3 inhibitior | + | 0.8524 | 85.24% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.9720 | 97.20% |
| P-glycoprotein inhibitior | + | 0.9042 | 90.42% |
| P-glycoprotein substrate | - | 0.8575 | 85.75% |
| CYP3A4 substrate | - | 0.5276 | 52.76% |
| CYP2C9 substrate | - | 0.8006 | 80.06% |
| CYP2D6 substrate | - | 0.7461 | 74.61% |
| CYP3A4 inhibition | - | 0.8308 | 83.08% |
| CYP2C9 inhibition | + | 0.7768 | 77.68% |
| CYP2C19 inhibition | + | 0.5594 | 55.94% |
| CYP2D6 inhibition | - | 0.8503 | 85.03% |
| CYP1A2 inhibition | - | 0.6300 | 63.00% |
| CYP2C8 inhibition | + | 0.7823 | 78.23% |
| CYP inhibitory promiscuity | - | 0.6220 | 62.20% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7434 | 74.34% |
| Carcinogenicity (trinary) | Non-required | 0.6859 | 68.59% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.8518 | 85.18% |
| Skin irritation | - | 0.8882 | 88.82% |
| Skin corrosion | - | 0.9795 | 97.95% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8957 | 89.57% |
| Micronuclear | - | 0.5067 | 50.67% |
| Hepatotoxicity | - | 0.6699 | 66.99% |
| skin sensitisation | - | 0.8828 | 88.28% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5255 | 52.55% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.8431 | 84.31% |
| Acute Oral Toxicity (c) | III | 0.7817 | 78.17% |
| Estrogen receptor binding | + | 0.8186 | 81.86% |
| Androgen receptor binding | + | 0.8137 | 81.37% |
| Thyroid receptor binding | + | 0.6150 | 61.50% |
| Glucocorticoid receptor binding | + | 0.7472 | 74.72% |
| Aromatase binding | - | 0.5585 | 55.85% |
| PPAR gamma | + | 0.5582 | 55.82% |
| Honey bee toxicity | - | 0.9038 | 90.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5804 | 58.04% |
| Fish aquatic toxicity | + | 0.9920 | 99.20% |
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 | 95.73% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.42% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.93% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.76% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 94.65% | 98.75% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 93.81% | 90.20% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 93.34% | 95.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 91.03% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.65% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.95% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.44% | 90.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.19% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163105853 |
| LOTUS | LTS0019100 |
| wikiData | Q105243518 |