Hispidulactone E
| Internal ID | 766bc762-82fb-4e7e-8e1d-23ff204dd6ec |
| Taxonomy | Phenylpropanoids and polyketides > Isocoumarins and derivatives |
| IUPAC Name | 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H16O6/c1-8(16)3-10(17)6-12-5-9-4-11(20-2)7-13(18)14(9)15(19)21-12/h4-5,7,10,17-18H,3,6H2,1-2H3/t10-/m1/s1 |
| InChI Key | KOGIETXRGNNQCS-SNVBAGLBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H16O6 |
| Molecular Weight | 292.28 g/mol |
| Exact Mass | 292.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 93.10 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| 66018-43-7 |
| Antibiotic LL-Z1640-6 |
| AKOS040734568 |
| 8-hydroxy-3-[(2S)-2-hydroxy-4-oxopentyl]-6-methoxyisochromen-1-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9414 | 94.14% |
| Caco-2 | + | 0.5809 | 58.09% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6434 | 64.34% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8965 | 89.65% |
| OATP1B3 inhibitior | + | 0.9087 | 90.87% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7946 | 79.46% |
| P-glycoprotein inhibitior | - | 0.7693 | 76.93% |
| P-glycoprotein substrate | - | 0.7972 | 79.72% |
| CYP3A4 substrate | + | 0.5062 | 50.62% |
| CYP2C9 substrate | + | 0.8340 | 83.40% |
| CYP2D6 substrate | - | 0.8391 | 83.91% |
| CYP3A4 inhibition | - | 0.8052 | 80.52% |
| CYP2C9 inhibition | - | 0.8194 | 81.94% |
| CYP2C19 inhibition | - | 0.8963 | 89.63% |
| CYP2D6 inhibition | - | 0.8564 | 85.64% |
| CYP1A2 inhibition | - | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.7780 | 77.80% |
| CYP inhibitory promiscuity | - | 0.8674 | 86.74% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9313 | 93.13% |
| Carcinogenicity (trinary) | Non-required | 0.5915 | 59.15% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.8599 | 85.99% |
| Skin irritation | - | 0.8472 | 84.72% |
| Skin corrosion | - | 0.9668 | 96.68% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6207 | 62.07% |
| Micronuclear | + | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9333 | 93.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6367 | 63.67% |
| Acute Oral Toxicity (c) | III | 0.6792 | 67.92% |
| Estrogen receptor binding | + | 0.7058 | 70.58% |
| Androgen receptor binding | + | 0.7918 | 79.18% |
| Thyroid receptor binding | - | 0.6177 | 61.77% |
| Glucocorticoid receptor binding | + | 0.7531 | 75.31% |
| Aromatase binding | + | 0.7185 | 71.85% |
| PPAR gamma | + | 0.7971 | 79.71% |
| Honey bee toxicity | - | 0.8818 | 88.18% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.8746 | 87.46% |
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 | 99.04% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.71% | 99.15% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.31% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.30% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.90% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.30% | 96.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.83% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.22% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.42% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.85% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.31% | 95.50% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.17% | 97.21% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.65% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.70% | 96.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.08% | 91.19% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.46% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.80% | 89.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.08% | 99.23% |
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 | 45359353 |
| LOTUS | LTS0063438 |
| wikiData | Q105143799 |