(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
| Internal ID | 174d8bc9-eb52-4ad1-965f-c2925e4da0fc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives |
| IUPAC Name | (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde |
| SMILES (Canonical) | CCCCCCCCCC=CC(=O)CCC1=C(C(=C2C(OC(=O)C2=C1O)O)C=O)O |
| SMILES (Isomeric) | CCCCCCCCC/C=C/C(=O)CCC1=C(C(=C2[C@@H](OC(=O)C2=C1O)O)C=O)O |
| InChI | InChI=1S/C23H30O7/c1-2-3-4-5-6-7-8-9-10-11-15(25)12-13-16-20(26)17(14-24)18-19(21(16)27)23(29)30-22(18)28/h10-11,14,22,26-28H,2-9,12-13H2,1H3/b11-10+/t22-/m1/s1 |
| InChI Key | IPXWNHKZNHVKLL-NELJVSICSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H30O7 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.19915329 g/mol |
| Topological Polar Surface Area (TPSA) | 121.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 4.27 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
![2D Structure of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde](https://plantaedb.com/storage/docs/compounds/2023/11/3r-357-trihydroxy-1-oxo-6-e-3-oxotetradec-4-enyl-3h-2-benzofuran-4-carbaldehyde.jpg "2D Structure of (3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9782 | 97.82% |
| Caco-2 | - | 0.7571 | 75.71% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6988 | 69.88% |
| OATP2B1 inhibitior | - | 0.7105 | 71.05% |
| OATP1B1 inhibitior | - | 0.3750 | 37.50% |
| OATP1B3 inhibitior | + | 0.9216 | 92.16% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6978 | 69.78% |
| P-glycoprotein inhibitior | - | 0.5294 | 52.94% |
| P-glycoprotein substrate | - | 0.6448 | 64.48% |
| CYP3A4 substrate | + | 0.6128 | 61.28% |
| CYP2C9 substrate | - | 0.7920 | 79.20% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | + | 0.6591 | 65.91% |
| CYP2C9 inhibition | - | 0.8433 | 84.33% |
| CYP2C19 inhibition | - | 0.6635 | 66.35% |
| CYP2D6 inhibition | - | 0.9194 | 91.94% |
| CYP1A2 inhibition | + | 0.6096 | 60.96% |
| CYP2C8 inhibition | + | 0.5667 | 56.67% |
| CYP inhibitory promiscuity | - | 0.6578 | 65.78% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6484 | 64.84% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.6099 | 60.99% |
| Skin irritation | - | 0.5942 | 59.42% |
| Skin corrosion | - | 0.8875 | 88.75% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3890 | 38.90% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7582 | 75.82% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7301 | 73.01% |
| Acute Oral Toxicity (c) | II | 0.4095 | 40.95% |
| Estrogen receptor binding | + | 0.6870 | 68.70% |
| Androgen receptor binding | + | 0.7049 | 70.49% |
| Thyroid receptor binding | - | 0.6545 | 65.45% |
| Glucocorticoid receptor binding | - | 0.5303 | 53.03% |
| Aromatase binding | - | 0.6912 | 69.12% |
| PPAR gamma | + | 0.6866 | 68.66% |
| Honey bee toxicity | - | 0.9392 | 93.92% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7724 | 77.24% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 97.56% | 98.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.24% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.74% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.72% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.04% | 89.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.88% | 92.08% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.15% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.14% | 91.11% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.24% | 95.17% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.96% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.85% | 94.73% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.43% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.36% | 94.45% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.10% | 91.81% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.12% | 91.49% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 80.46% | 95.00% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 80.29% | 96.37% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163185527 |
| LOTUS | LTS0163495 |
| wikiData | Q105117576 |