Aspergiside C
| Internal ID | 2c0ee797-5699-4ad4-a7fe-9fde6fa89347 |
| 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] 6-[(E)-but-2-en-2-yl]-2,4-dihydroxy-3-methylbenzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H26O7/c1-7-11(3)14-9-16(25)12(4)20(26)18(14)22(28)30-17-10-15-19(21(27)13(17)5)23(29)31-24(15,6)8-2/h7,9-10,25-27H,8H2,1-6H3/b11-7+/t24-/m0/s1 |
| InChI Key | DAFJHRXBVKKWQR-IWXKUNQBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C24H26O7 |
| Molecular Weight | 426.50 g/mol |
| Exact Mass | 426.16785316 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.86 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEMBL4873394 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9883 | 98.83% |
| Caco-2 | + | 0.5471 | 54.71% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6566 | 65.66% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.7607 | 76.07% |
| OATP1B3 inhibitior | + | 0.8728 | 87.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8611 | 86.11% |
| P-glycoprotein inhibitior | - | 0.5682 | 56.82% |
| P-glycoprotein substrate | - | 0.6189 | 61.89% |
| CYP3A4 substrate | + | 0.6037 | 60.37% |
| CYP2C9 substrate | + | 0.6330 | 63.30% |
| CYP2D6 substrate | - | 0.8591 | 85.91% |
| CYP3A4 inhibition | - | 0.7025 | 70.25% |
| CYP2C9 inhibition | + | 0.6483 | 64.83% |
| CYP2C19 inhibition | - | 0.5705 | 57.05% |
| CYP2D6 inhibition | - | 0.9327 | 93.27% |
| CYP1A2 inhibition | - | 0.5355 | 53.55% |
| CYP2C8 inhibition | + | 0.7431 | 74.31% |
| CYP inhibitory promiscuity | + | 0.8218 | 82.18% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Danger | 0.4298 | 42.98% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.5340 | 53.40% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4815 | 48.15% |
| Micronuclear | + | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5802 | 58.02% |
| skin sensitisation | - | 0.7229 | 72.29% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.6504 | 65.04% |
| Acute Oral Toxicity (c) | III | 0.4296 | 42.96% |
| Estrogen receptor binding | + | 0.9103 | 91.03% |
| Androgen receptor binding | + | 0.6846 | 68.46% |
| Thyroid receptor binding | + | 0.5638 | 56.38% |
| Glucocorticoid receptor binding | + | 0.8152 | 81.52% |
| Aromatase binding | + | 0.7731 | 77.31% |
| PPAR gamma | + | 0.7877 | 78.77% |
| Honey bee toxicity | - | 0.7613 | 76.13% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.90% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.63% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.75% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.61% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.92% | 95.50% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.23% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.41% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.08% | 86.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.61% | 95.17% |
| CHEMBL2069156 | Q14145 | Kelch-like ECH-associated protein 1 | 85.77% | 82.38% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.06% | 89.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.24% | 90.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.56% | 97.21% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.36% | 91.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.15% | 91.07% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.03% | 98.75% |
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 | 139590290 |
| LOTUS | LTS0108191 |
| wikiData | Q104973504 |