eujavanoic acid A
| Internal ID | 60ba6991-95f9-4026-87ee-71ef45f2cb0e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H20O4/c1-8-11(4-5-14(17)18)12-3-2-10(15)6-9(12)7-13(8)16/h7-8,10-12,15H,2-6H2,1H3,(H,17,18)/t8-,10+,11+,12+/m1/s1 |
| InChI Key | VKHRBGNIUZWZIQ-QTKMDUPCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H20O4 |
| Molecular Weight | 252.31 g/mol |
| Exact Mass | 252.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.77 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 3-[(1R,2R,6S,8aR)-6-hydroxy-2-methyl-3-oxo-2,5,6,7,8,8a-hexahydro-1H-naphthalen-1-yl]propanoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.7349 | 73.49% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8822 | 88.22% |
| OATP2B1 inhibitior | - | 0.8529 | 85.29% |
| OATP1B1 inhibitior | + | 0.8528 | 85.28% |
| OATP1B3 inhibitior | + | 0.9304 | 93.04% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | - | 0.9306 | 93.06% |
| P-glycoprotein inhibitior | - | 0.9568 | 95.68% |
| P-glycoprotein substrate | - | 0.7539 | 75.39% |
| CYP3A4 substrate | - | 0.5134 | 51.34% |
| CYP2C9 substrate | - | 0.5886 | 58.86% |
| CYP2D6 substrate | - | 0.8973 | 89.73% |
| CYP3A4 inhibition | - | 0.8040 | 80.40% |
| CYP2C9 inhibition | - | 0.9497 | 94.97% |
| CYP2C19 inhibition | - | 0.9477 | 94.77% |
| CYP2D6 inhibition | - | 0.8868 | 88.68% |
| CYP1A2 inhibition | - | 0.8800 | 88.00% |
| CYP2C8 inhibition | - | 0.8759 | 87.59% |
| CYP inhibitory promiscuity | - | 0.9291 | 92.91% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6697 | 66.97% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8353 | 83.53% |
| Skin irritation | - | 0.5819 | 58.19% |
| Skin corrosion | - | 0.9560 | 95.60% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4149 | 41.49% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5444 | 54.44% |
| skin sensitisation | - | 0.6445 | 64.45% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8284 | 82.84% |
| Acute Oral Toxicity (c) | III | 0.6473 | 64.73% |
| Estrogen receptor binding | + | 0.5561 | 55.61% |
| Androgen receptor binding | + | 0.7136 | 71.36% |
| Thyroid receptor binding | - | 0.5979 | 59.79% |
| Glucocorticoid receptor binding | + | 0.7752 | 77.52% |
| Aromatase binding | - | 0.8251 | 82.51% |
| PPAR gamma | - | 0.7449 | 74.49% |
| Honey bee toxicity | - | 0.9501 | 95.01% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7900 | 79.00% |
| Fish aquatic toxicity | + | 0.9915 | 99.15% |
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 | 98.09% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.05% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.59% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.72% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.73% | 91.11% |
| CHEMBL220 | P22303 | Acetylcholinesterase | 86.84% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.87% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.35% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.32% | 99.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.89% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11357201 |
| LOTUS | LTS0025281 |
| wikiData | Q77495369 |