6-[5-(2,3-Dihydroxy-1-carboxyglyceride)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one
| Internal ID | 8081f0d7-b8d1-4a93-82bd-a6ec10c9a42e |
| Taxonomy | Organoheterocyclic compounds > Isocoumarans > Isobenzofuranones > Phthalides |
| IUPAC Name | 2,3-dihydroxypropyl 6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H26O8/c1-11(5-7-16(23)27-9-13(22)8-21)4-6-14-18(24)17-15(10-28-20(17)25)12(2)19(14)26-3/h4,13,21-22,24H,5-10H2,1-3H3 |
| InChI Key | AGANHPVGHKGEKN-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H26O8 |
| Molecular Weight | 394.40 g/mol |
| Exact Mass | 394.16276778 g/mol |
| Topological Polar Surface Area (TPSA) | 123.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 6-[5-(2,3-Dihydroxy-1-carboxyglyceride)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/e7b4a3c0-87af-11ee-9f36-ff6831059da2.jpg "2D Structure of 6-[5-(2,3-Dihydroxy-1-carboxyglyceride)-3-methylpent-2-enyl]-7-hydroxy-5-methoxy-4-methylphthalan-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9634 | 96.34% |
| Caco-2 | - | 0.5501 | 55.01% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7912 | 79.12% |
| OATP2B1 inhibitior | - | 0.8566 | 85.66% |
| OATP1B1 inhibitior | + | 0.8990 | 89.90% |
| OATP1B3 inhibitior | + | 0.9389 | 93.89% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6415 | 64.15% |
| P-glycoprotein inhibitior | - | 0.6271 | 62.71% |
| P-glycoprotein substrate | - | 0.7021 | 70.21% |
| CYP3A4 substrate | + | 0.6279 | 62.79% |
| CYP2C9 substrate | + | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.8527 | 85.27% |
| CYP3A4 inhibition | + | 0.6674 | 66.74% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.8079 | 80.79% |
| CYP2D6 inhibition | - | 0.9308 | 93.08% |
| CYP1A2 inhibition | + | 0.7299 | 72.99% |
| CYP2C8 inhibition | - | 0.6401 | 64.01% |
| CYP inhibitory promiscuity | - | 0.9155 | 91.55% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6443 | 64.43% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.7550 | 75.50% |
| Skin irritation | - | 0.8057 | 80.57% |
| Skin corrosion | - | 0.9559 | 95.59% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6297 | 62.97% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8619 | 86.19% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9519 | 95.19% |
| Acute Oral Toxicity (c) | II | 0.4366 | 43.66% |
| Estrogen receptor binding | + | 0.7060 | 70.60% |
| Androgen receptor binding | - | 0.5716 | 57.16% |
| Thyroid receptor binding | - | 0.6543 | 65.43% |
| Glucocorticoid receptor binding | + | 0.7259 | 72.59% |
| Aromatase binding | + | 0.6090 | 60.90% |
| PPAR gamma | + | 0.7689 | 76.89% |
| Honey bee toxicity | - | 0.8265 | 82.65% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9848 | 98.48% |
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 |
|---|---|---|---|---|
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 98.73% | 98.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.62% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.17% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.67% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.31% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.09% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.13% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.56% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.25% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.16% | 89.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.42% | 98.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.08% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.36% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.30% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.95% | 98.75% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 82.25% | 95.64% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.02% | 96.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.91% | 91.49% |
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 | 139590659 |
| LOTUS | LTS0156851 |
| wikiData | Q103816086 |