Asperlide
| Internal ID | 0f55fe0b-322a-44fb-9dea-4f9a2d54ad2d |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters |
| IUPAC Name | [(3S)-3-ethyl-7-hydroxy-3,6-dimethyl-1-oxo-2-benzofuran-5-yl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H20O7/c1-5-20(4)12-8-14(10(3)17(23)16(12)19(25)27-20)26-18(24)15-9(2)6-11(21)7-13(15)22/h6-8,21-23H,5H2,1-4H3/t20-/m0/s1 |
| InChI Key | GZOHFFLUJQDNFV-FQEVSTJZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C20H20O7 |
| Molecular Weight | 372.40 g/mol |
| Exact Mass | 372.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 4.60 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEMBL4865100 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9728 | 97.28% |
| Caco-2 | + | 0.7279 | 72.79% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6516 | 65.16% |
| OATP2B1 inhibitior | - | 0.7176 | 71.76% |
| OATP1B1 inhibitior | + | 0.8327 | 83.27% |
| OATP1B3 inhibitior | + | 0.8568 | 85.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5541 | 55.41% |
| P-glycoprotein inhibitior | - | 0.7258 | 72.58% |
| P-glycoprotein substrate | - | 0.7052 | 70.52% |
| CYP3A4 substrate | + | 0.5955 | 59.55% |
| CYP2C9 substrate | + | 0.6383 | 63.83% |
| CYP2D6 substrate | - | 0.8554 | 85.54% |
| CYP3A4 inhibition | - | 0.8165 | 81.65% |
| CYP2C9 inhibition | + | 0.5156 | 51.56% |
| CYP2C19 inhibition | - | 0.7650 | 76.50% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | - | 0.6307 | 63.07% |
| CYP2C8 inhibition | + | 0.8289 | 82.89% |
| CYP inhibitory promiscuity | + | 0.5052 | 50.52% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9043 | 90.43% |
| Carcinogenicity (trinary) | Non-required | 0.4940 | 49.40% |
| Eye corrosion | - | 0.9916 | 99.16% |
| Eye irritation | - | 0.5487 | 54.87% |
| Skin irritation | - | 0.8169 | 81.69% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4798 | 47.98% |
| Micronuclear | + | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.8542 | 85.42% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5570 | 55.70% |
| Acute Oral Toxicity (c) | III | 0.5193 | 51.93% |
| Estrogen receptor binding | + | 0.8841 | 88.41% |
| Androgen receptor binding | + | 0.6776 | 67.76% |
| Thyroid receptor binding | - | 0.5361 | 53.61% |
| Glucocorticoid receptor binding | + | 0.7484 | 74.84% |
| Aromatase binding | + | 0.7502 | 75.02% |
| PPAR gamma | + | 0.7187 | 71.87% |
| Honey bee toxicity | - | 0.8119 | 81.19% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9925 | 99.25% |
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 | 98.67% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.00% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.84% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.32% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.32% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.77% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.67% | 86.33% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 90.08% | 96.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.87% | 89.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.81% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.66% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.99% | 94.73% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 85.69% | 95.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.65% | 82.38% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.59% | 91.07% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.87% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.66% | 97.14% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 82.42% | 93.65% |
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 | 132820031 |
| LOTUS | LTS0265030 |
| wikiData | Q77386589 |