Aspergilol D
| Internal ID | 31cb500c-7869-4d58-bb70-a564e3f57b42 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | [3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate |
| SMILES (Canonical) | CC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)O)O)OC3=CC(=CC(=C3O)O)C |
| SMILES (Isomeric) | CC1=CC(=CC(=C1)OC(=O)C2=C(C=C(C=C2C)O)O)OC3=CC(=CC(=C3O)O)C |
| InChI | InChI=1S/C22H20O7/c1-11-4-15(28-19-7-12(2)6-18(25)21(19)26)10-16(5-11)29-22(27)20-13(3)8-14(23)9-17(20)24/h4-10,23-26H,1-3H3 |
| InChI Key | YYVCPKSKHKQELO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H20O7 |
| Molecular Weight | 396.40 g/mol |
| Exact Mass | 396.12090297 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.45 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| [3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl] 2,4-dihydroxy-6-methylbenzoate |
| (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl) 2,4-dihydroxy-6-methylbenzoate |
| RefChem:114853 |
| CHEBI:219420 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9202 | 92.02% |
| Caco-2 | + | 0.5472 | 54.72% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8120 | 81.20% |
| OATP2B1 inhibitior | - | 0.5666 | 56.66% |
| OATP1B1 inhibitior | + | 0.9115 | 91.15% |
| OATP1B3 inhibitior | - | 0.2625 | 26.25% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8671 | 86.71% |
| P-glycoprotein inhibitior | - | 0.4646 | 46.46% |
| P-glycoprotein substrate | - | 0.9263 | 92.63% |
| CYP3A4 substrate | + | 0.5439 | 54.39% |
| CYP2C9 substrate | - | 0.7993 | 79.93% |
| CYP2D6 substrate | - | 0.8705 | 87.05% |
| CYP3A4 inhibition | - | 0.7820 | 78.20% |
| CYP2C9 inhibition | - | 0.8662 | 86.62% |
| CYP2C19 inhibition | - | 0.9295 | 92.95% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.5526 | 55.26% |
| CYP2C8 inhibition | + | 0.6630 | 66.30% |
| CYP inhibitory promiscuity | - | 0.6833 | 68.33% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8034 | 80.34% |
| Carcinogenicity (trinary) | Non-required | 0.6881 | 68.81% |
| Eye corrosion | - | 0.9863 | 98.63% |
| Eye irritation | + | 0.5699 | 56.99% |
| Skin irritation | - | 0.7466 | 74.66% |
| Skin corrosion | - | 0.9243 | 92.43% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7128 | 71.28% |
| Micronuclear | + | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.6699 | 66.99% |
| skin sensitisation | - | 0.7374 | 73.74% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5507 | 55.07% |
| Acute Oral Toxicity (c) | III | 0.7891 | 78.91% |
| Estrogen receptor binding | + | 0.9303 | 93.03% |
| Androgen receptor binding | + | 0.6360 | 63.60% |
| Thyroid receptor binding | + | 0.6813 | 68.13% |
| Glucocorticoid receptor binding | + | 0.8667 | 86.67% |
| Aromatase binding | + | 0.7924 | 79.24% |
| PPAR gamma | + | 0.7758 | 77.58% |
| Honey bee toxicity | - | 0.6940 | 69.40% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.9900 | 99.00% |
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 | 95.90% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 93.93% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.78% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.03% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.95% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.64% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.61% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.14% | 90.00% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 86.68% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 86.07% | 94.42% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.82% | 96.12% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.76% | 99.17% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 80.56% | 91.67% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587507 |
| LOTUS | LTS0224460 |
| wikiData | Q77567803 |