Aspergillumarin A
| Internal ID | 8c6f38e2-2f00-4fb1-8de9-2a6396aa7f04 |
| Taxonomy | Organoheterocyclic compounds > Benzopyrans > 2-benzopyrans |
| IUPAC Name | (3R)-8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one |
| SMILES (Canonical) | CC(=O)CCCC1CC2=C(C(=CC=C2)O)C(=O)O1 |
| SMILES (Isomeric) | CC(=O)CCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1 |
| InChI | InChI=1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1 |
| InChI Key | KEYNBOUNPFJEST-LLVKDONJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H16O4 |
| Molecular Weight | 248.27 g/mol |
| Exact Mass | 248.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| CHEMBL2332662 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9589 | 95.89% |
| Caco-2 | + | 0.6067 | 60.67% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6161 | 61.61% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9515 | 95.15% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9526 | 95.26% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.7603 | 76.03% |
| CYP3A4 substrate | + | 0.5078 | 50.78% |
| CYP2C9 substrate | + | 0.8221 | 82.21% |
| CYP2D6 substrate | - | 0.8597 | 85.97% |
| CYP3A4 inhibition | - | 0.6996 | 69.96% |
| CYP2C9 inhibition | - | 0.7733 | 77.33% |
| CYP2C19 inhibition | - | 0.7118 | 71.18% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | + | 0.6310 | 63.10% |
| CYP2C8 inhibition | - | 0.8964 | 89.64% |
| CYP inhibitory promiscuity | - | 0.9135 | 91.35% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.7137 | 71.37% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | + | 0.6793 | 67.93% |
| Skin irritation | - | 0.6307 | 63.07% |
| Skin corrosion | - | 0.8909 | 89.09% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5617 | 56.17% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.9015 | 90.15% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.5428 | 54.28% |
| Acute Oral Toxicity (c) | III | 0.5525 | 55.25% |
| Estrogen receptor binding | + | 0.6408 | 64.08% |
| Androgen receptor binding | - | 0.5753 | 57.53% |
| Thyroid receptor binding | - | 0.7004 | 70.04% |
| Glucocorticoid receptor binding | - | 0.6261 | 62.61% |
| Aromatase binding | - | 0.8887 | 88.87% |
| PPAR gamma | + | 0.7081 | 70.81% |
| Honey bee toxicity | - | 0.9657 | 96.57% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9845 | 98.45% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.19% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.22% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.17% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.30% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.85% | 99.23% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 90.36% | 95.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.81% | 91.49% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.30% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.55% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.93% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.31% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.01% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.68% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.05% | 97.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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