2-[3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde
| Internal ID | 58e6113e-8afe-424f-8d13-fc3e11609a09 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzophenones |
| IUPAC Name | 2-[3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde |
| SMILES (Canonical) | CC1=CC(=C(C(=C1)OCC(C(C)(C)O)O)O)C(=O)C2=C(C=CC(=C2C=O)O)CC=C(C)C |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1)OC[C@H](C(C)(C)O)O)O)C(=O)C2=C(C=CC(=C2C=O)O)CC=C(C)C |
| InChI | InChI=1S/C25H30O7/c1-14(2)6-7-16-8-9-19(27)18(12-26)22(16)24(30)17-10-15(3)11-20(23(17)29)32-13-21(28)25(4,5)31/h6,8-12,21,27-29,31H,7,13H2,1-5H3/t21-/m1/s1 |
| InChI Key | AXMCRMUBMNEKLN-OAQYLSRUSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H30O7 |
| Molecular Weight | 442.50 g/mol |
| Exact Mass | 442.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/ee0a9d80-853c-11ee-80b8-81e1641a1064.jpg "2D Structure of 2-[3-[(2R)-2,3-dihydroxy-3-methylbutoxy]-2-hydroxy-5-methylbenzoyl]-6-hydroxy-3-(3-methylbut-2-enyl)benzaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6563 | 65.63% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8708 | 87.08% |
| OATP2B1 inhibitior | + | 0.5703 | 57.03% |
| OATP1B1 inhibitior | + | 0.8776 | 87.76% |
| OATP1B3 inhibitior | + | 0.9325 | 93.25% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.9609 | 96.09% |
| P-glycoprotein inhibitior | + | 0.6367 | 63.67% |
| P-glycoprotein substrate | - | 0.5700 | 57.00% |
| CYP3A4 substrate | + | 0.5751 | 57.51% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8059 | 80.59% |
| CYP3A4 inhibition | - | 0.8773 | 87.73% |
| CYP2C9 inhibition | + | 0.5195 | 51.95% |
| CYP2C19 inhibition | + | 0.5929 | 59.29% |
| CYP2D6 inhibition | - | 0.7612 | 76.12% |
| CYP1A2 inhibition | + | 0.7754 | 77.54% |
| CYP2C8 inhibition | + | 0.6410 | 64.10% |
| CYP inhibitory promiscuity | - | 0.7101 | 71.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8811 | 88.11% |
| Carcinogenicity (trinary) | Non-required | 0.6759 | 67.59% |
| Eye corrosion | - | 0.9938 | 99.38% |
| Eye irritation | - | 0.8562 | 85.62% |
| Skin irritation | - | 0.8163 | 81.63% |
| Skin corrosion | - | 0.9347 | 93.47% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4310 | 43.10% |
| Micronuclear | - | 0.5508 | 55.08% |
| Hepatotoxicity | + | 0.5824 | 58.24% |
| skin sensitisation | - | 0.5520 | 55.20% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7601 | 76.01% |
| Acute Oral Toxicity (c) | III | 0.5961 | 59.61% |
| Estrogen receptor binding | + | 0.9079 | 90.79% |
| Androgen receptor binding | + | 0.7623 | 76.23% |
| Thyroid receptor binding | + | 0.6781 | 67.81% |
| Glucocorticoid receptor binding | + | 0.8520 | 85.20% |
| Aromatase binding | + | 0.7537 | 75.37% |
| PPAR gamma | + | 0.8441 | 84.41% |
| Honey bee toxicity | - | 0.8338 | 83.38% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 97.16% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.62% | 91.11% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 96.46% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.44% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.44% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.20% | 96.09% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.54% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.23% | 96.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.76% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.21% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 86.61% | 96.90% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.23% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.49% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.33% | 95.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.97% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.65% | 89.00% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 81.16% | 90.93% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.71% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162916657 |
| LOTUS | LTS0183287 |
| wikiData | Q104920641 |