Aignopsanoic Acid A
| Internal ID | ccb1f47f-11f6-4a7b-b052-7a22f87b47be |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Ketones |
| IUPAC Name | (2Z)-2-[(4aR,5S,8aS)-4a,5,8a-trimethyl-1-oxo-3,4,5,6,7,8-hexahydronaphthalen-2-ylidene]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O3/c1-10-5-4-7-15(3)13(18)11(9-12(16)17)6-8-14(10,15)2/h9-10H,4-8H2,1-3H3,(H,16,17)/b11-9-/t10-,14+,15+/m0/s1 |
| InChI Key | RIUVXDXRPZIYCQ-HRUWLGOTSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.19 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEBI:69132 |
| CHEMBL1934278 |
| Q27137472 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.8535 | 85.35% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.8164 | 81.64% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8849 | 88.49% |
| OATP1B3 inhibitior | + | 0.9292 | 92.92% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7529 | 75.29% |
| P-glycoprotein inhibitior | - | 0.9481 | 94.81% |
| P-glycoprotein substrate | - | 0.9564 | 95.64% |
| CYP3A4 substrate | + | 0.5349 | 53.49% |
| CYP2C9 substrate | - | 0.7664 | 76.64% |
| CYP2D6 substrate | - | 0.9163 | 91.63% |
| CYP3A4 inhibition | - | 0.7977 | 79.77% |
| CYP2C9 inhibition | - | 0.8320 | 83.20% |
| CYP2C19 inhibition | - | 0.8529 | 85.29% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.6610 | 66.10% |
| CYP2C8 inhibition | - | 0.8353 | 83.53% |
| CYP inhibitory promiscuity | - | 0.9111 | 91.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5652 | 56.52% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.8643 | 86.43% |
| Skin irritation | + | 0.6776 | 67.76% |
| Skin corrosion | - | 0.9615 | 96.15% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5533 | 55.33% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5347 | 53.47% |
| skin sensitisation | + | 0.5780 | 57.80% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7256 | 72.56% |
| Acute Oral Toxicity (c) | III | 0.7611 | 76.11% |
| Estrogen receptor binding | + | 0.6363 | 63.63% |
| Androgen receptor binding | + | 0.6351 | 63.51% |
| Thyroid receptor binding | + | 0.5571 | 55.71% |
| Glucocorticoid receptor binding | - | 0.5535 | 55.35% |
| Aromatase binding | - | 0.5910 | 59.10% |
| PPAR gamma | + | 0.5679 | 56.79% |
| Honey bee toxicity | - | 0.8926 | 89.26% |
| Biodegradation | - | 0.7500 | 75.00% |
| 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 | 92.19% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.19% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.67% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.05% | 98.95% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 84.50% | 97.05% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 83.53% | 91.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.80% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.90% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.81% | 97.09% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 81.03% | 92.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.88% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.82% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.26% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 42631652 |
| LOTUS | LTS0233122 |
| wikiData | Q27137472 |