(1S,6S,7R)-aspergilloid C
| Internal ID | 86192195-c679-4614-b4c1-a945b19993a4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (1S,4R,4aS,8aS)-8-oxo-4-propan-2-yl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1,6-dicarboxylic acid |
| SMILES (Canonical) | CC(C)C1CCC(C2C1C=C(CC2=O)C(=O)O)C(=O)O |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@@H]([C@@H]2[C@@H]1C=C(CC2=O)C(=O)O)C(=O)O |
| InChI | InChI=1S/C15H20O5/c1-7(2)9-3-4-10(15(19)20)13-11(9)5-8(14(17)18)6-12(13)16/h5,7,9-11,13H,3-4,6H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+,11-,13-/m1/s1 |
| InChI Key | QMMHSYVPONJFRH-LSCVPOLPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 91.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 1.97 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (1S,4R,4aS,8aS)-8-oxo-4-propan-2-yl-2,3,4,4a,7,8a-hexahydro-1H-naphthalene-1,6-dicarboxylic acid |
| RefChem:68452 |
| (1S,4R,4AS,8as)-8-oxo-4-(propan-2-yl)-1,2,3,4,4a,7,8,8a-octahydronaphthalene-1,6-dicarboxylate |
| CHEBI:223808 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.5919 | 59.19% |
| Blood Brain Barrier | - | 0.6895 | 68.95% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8934 | 89.34% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.9067 | 90.67% |
| OATP1B3 inhibitior | + | 0.8548 | 85.48% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.7321 | 73.21% |
| BSEP inhibitior | - | 0.9648 | 96.48% |
| P-glycoprotein inhibitior | - | 0.9453 | 94.53% |
| P-glycoprotein substrate | - | 0.8374 | 83.74% |
| CYP3A4 substrate | - | 0.5592 | 55.92% |
| CYP2C9 substrate | - | 0.7627 | 76.27% |
| CYP2D6 substrate | - | 0.9063 | 90.63% |
| CYP3A4 inhibition | - | 0.8911 | 89.11% |
| CYP2C9 inhibition | - | 0.8844 | 88.44% |
| CYP2C19 inhibition | - | 0.9343 | 93.43% |
| CYP2D6 inhibition | - | 0.8150 | 81.50% |
| CYP1A2 inhibition | - | 0.8000 | 80.00% |
| CYP2C8 inhibition | - | 0.9554 | 95.54% |
| CYP inhibitory promiscuity | - | 0.9218 | 92.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6872 | 68.72% |
| Eye corrosion | - | 0.9829 | 98.29% |
| Eye irritation | - | 0.7093 | 70.93% |
| Skin irritation | - | 0.6706 | 67.06% |
| Skin corrosion | - | 0.9386 | 93.86% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7016 | 70.16% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7084 | 70.84% |
| skin sensitisation | + | 0.5174 | 51.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5305 | 53.05% |
| Acute Oral Toxicity (c) | III | 0.6852 | 68.52% |
| Estrogen receptor binding | - | 0.6075 | 60.75% |
| Androgen receptor binding | + | 0.5806 | 58.06% |
| Thyroid receptor binding | - | 0.6347 | 63.47% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.8786 | 87.86% |
| PPAR gamma | - | 0.6430 | 64.30% |
| Honey bee toxicity | - | 0.8982 | 89.82% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.93% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.56% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.49% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 85.41% | 93.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.46% | 93.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.93% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.26% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.42% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.87% | 97.09% |
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 | 145720923 |
| LOTUS | LTS0116343 |
| wikiData | Q105224059 |