Fradic acid B
| Internal ID | bf2a5249-82f7-4851-b23f-e118c2988133 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | (2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]-1,3-dioxolane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H18O5/c1-10(15)8-6-4-5-7-9-12-11(2)18-14(3,19-12)13(16)17/h4-9,11-12H,1-3H3,(H,16,17)/b5-4+,8-6+,9-7+/t11-,12-,14-/m0/s1 |
| InChI Key | ACSULZLYEQGSAE-HMVSRFOSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H18O5 |
| Molecular Weight | 266.29 g/mol |
| Exact Mass | 266.11542367 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 1.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 1556003-63-4 |
| (2S,4S,5S)-2,4-dimethyl-5-[(1E,3E,5E)-7-oxoocta-1,3,5-trienyl]-1,3-dioxolane-2-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8560 | 85.60% |
| Caco-2 | + | 0.6312 | 63.12% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7970 | 79.70% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9094 | 90.94% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6877 | 68.77% |
| P-glycoprotein inhibitior | - | 0.8941 | 89.41% |
| P-glycoprotein substrate | - | 0.8957 | 89.57% |
| CYP3A4 substrate | + | 0.5090 | 50.90% |
| CYP2C9 substrate | - | 0.7898 | 78.98% |
| CYP2D6 substrate | - | 0.9096 | 90.96% |
| CYP3A4 inhibition | - | 0.8835 | 88.35% |
| CYP2C9 inhibition | - | 0.9372 | 93.72% |
| CYP2C19 inhibition | - | 0.9371 | 93.71% |
| CYP2D6 inhibition | - | 0.9670 | 96.70% |
| CYP1A2 inhibition | - | 0.8582 | 85.82% |
| CYP2C8 inhibition | - | 0.8290 | 82.90% |
| CYP inhibitory promiscuity | - | 0.9317 | 93.17% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7887 | 78.87% |
| Carcinogenicity (trinary) | Non-required | 0.4621 | 46.21% |
| Eye corrosion | - | 0.7921 | 79.21% |
| Eye irritation | - | 0.9556 | 95.56% |
| Skin irritation | - | 0.6142 | 61.42% |
| Skin corrosion | - | 0.8588 | 85.88% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.6160 | 61.60% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.6499 | 64.99% |
| Acute Oral Toxicity (c) | III | 0.6947 | 69.47% |
| Estrogen receptor binding | + | 0.5391 | 53.91% |
| Androgen receptor binding | - | 0.5831 | 58.31% |
| Thyroid receptor binding | - | 0.5990 | 59.90% |
| Glucocorticoid receptor binding | - | 0.6472 | 64.72% |
| Aromatase binding | + | 0.5714 | 57.14% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.8283 | 82.83% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.7607 | 76.07% |
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 | 90.92% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.51% | 91.19% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.28% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.69% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.72% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.67% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139583995 |
| LOTUS | LTS0020323 |
| wikiData | Q75070325 |