[(7S,8S)-7-Hydroxy-7-Methyl-6-Oxo-3-[(E)-Prop-1-Enyl]-8H-Isochromen-8-Yl] 2,4-Dihydroxy-6-Methylbenzoate
| Internal ID | aa15eff3-5675-429d-81f5-15dd785d795d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | [(7S,8S)-7-hydroxy-7-methyl-6-oxo-3-[(E)-prop-1-enyl]-8H-isochromen-8-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O7/c1-4-5-14-7-12-8-17(24)21(3,26)19(15(12)10-27-14)28-20(25)18-11(2)6-13(22)9-16(18)23/h4-10,19,22-23,26H,1-3H3/b5-4+/t19-,21+/m0/s1 |
| InChI Key | SYFXCPIQIAFGIJ-PXODQFSGSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C21H20O7 |
| Molecular Weight | 384.40 g/mol |
| Exact Mass | 384.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| BDBM50104724 |
![2D Structure of [(7S,8S)-7-Hydroxy-7-Methyl-6-Oxo-3-[(E)-Prop-1-Enyl]-8H-Isochromen-8-Yl] 2,4-Dihydroxy-6-Methylbenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/d26e3a30-8538-11ee-83aa-4ff4666e0ea6.jpg "2D Structure of [(7S,8S)-7-Hydroxy-7-Methyl-6-Oxo-3-[(E)-Prop-1-Enyl]-8H-Isochromen-8-Yl] 2,4-Dihydroxy-6-Methylbenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9583 | 95.83% |
| Caco-2 | - | 0.5400 | 54.00% |
| Blood Brain Barrier | - | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6506 | 65.06% |
| OATP2B1 inhibitior | - | 0.5725 | 57.25% |
| OATP1B1 inhibitior | + | 0.8241 | 82.41% |
| OATP1B3 inhibitior | + | 0.9079 | 90.79% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.7926 | 79.26% |
| P-glycoprotein inhibitior | - | 0.5277 | 52.77% |
| P-glycoprotein substrate | - | 0.6249 | 62.49% |
| CYP3A4 substrate | + | 0.6771 | 67.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8921 | 89.21% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.6026 | 60.26% |
| CYP2C19 inhibition | - | 0.6985 | 69.85% |
| CYP2D6 inhibition | - | 0.9046 | 90.46% |
| CYP1A2 inhibition | - | 0.6226 | 62.26% |
| CYP2C8 inhibition | + | 0.7066 | 70.66% |
| CYP inhibitory promiscuity | + | 0.5777 | 57.77% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9918 | 99.18% |
| Carcinogenicity (trinary) | Danger | 0.5181 | 51.81% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.7386 | 73.86% |
| Skin irritation | - | 0.5791 | 57.91% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7447 | 74.47% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.5896 | 58.96% |
| Acute Oral Toxicity (c) | III | 0.5366 | 53.66% |
| Estrogen receptor binding | + | 0.8384 | 83.84% |
| Androgen receptor binding | + | 0.6727 | 67.27% |
| Thyroid receptor binding | + | 0.6811 | 68.11% |
| Glucocorticoid receptor binding | + | 0.6914 | 69.14% |
| Aromatase binding | + | 0.6715 | 67.15% |
| PPAR gamma | + | 0.7450 | 74.50% |
| Honey bee toxicity | - | 0.7544 | 75.44% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.6953 | 69.53% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 | 99.03% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.76% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.04% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.72% | 89.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.09% | 96.12% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 91.16% | 94.62% |
| CHEMBL3194 | P02766 | Transthyretin | 90.00% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.45% | 86.33% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 89.24% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.11% | 95.56% |
| CHEMBL1913 | P09619 | Platelet-derived growth factor receptor beta | 86.62% | 95.70% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.85% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.49% | 91.19% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 84.25% | 95.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.67% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.25% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.82% | 90.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.66% | 91.07% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.23% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44225039 |
| LOTUS | LTS0205824 |
| wikiData | Q105263561 |