Islandic acid-II
| Internal ID | d32ed4cb-fbb1-4e16-9dc1-f08f1936ebbb |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives |
| IUPAC Name | (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid |
| SMILES (Canonical) | COC1=C(C(=O)OC(=C1CO)C=CC(=O)O)CO |
| SMILES (Isomeric) | COC1=C(C(=O)OC(=C1CO)/C=C/C(=O)O)CO |
| InChI | InChI=1S/C11H12O7/c1-17-10-6(4-12)8(2-3-9(14)15)18-11(16)7(10)5-13/h2-3,12-13H,4-5H2,1H3,(H,14,15)/b3-2+ |
| InChI Key | JKXCQNJJGAVAGA-NSCUHMNNSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C11H12O7 |
| Molecular Weight | 256.21 g/mol |
| Exact Mass | 256.05830272 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | -1.20 |
| Atomic LogP (AlogP) | -0.27 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL4101292 |
| CHEBI:211703 |
| (E)-3-[3,5-bis(hydroxymethyl)-4-methoxy-6-oxopyran-2-yl]prop-2-enoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8656 | 86.56% |
| Caco-2 | - | 0.6647 | 66.47% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8715 | 87.15% |
| OATP2B1 inhibitior | - | 0.5782 | 57.82% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9582 | 95.82% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein inhibitior | - | 0.9676 | 96.76% |
| P-glycoprotein substrate | - | 0.9294 | 92.94% |
| CYP3A4 substrate | - | 0.5559 | 55.59% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8811 | 88.11% |
| CYP3A4 inhibition | - | 0.8142 | 81.42% |
| CYP2C9 inhibition | - | 0.7524 | 75.24% |
| CYP2C19 inhibition | - | 0.5875 | 58.75% |
| CYP2D6 inhibition | - | 0.9335 | 93.35% |
| CYP1A2 inhibition | - | 0.7941 | 79.41% |
| CYP2C8 inhibition | - | 0.8319 | 83.19% |
| CYP inhibitory promiscuity | - | 0.7204 | 72.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8381 | 83.81% |
| Carcinogenicity (trinary) | Non-required | 0.7330 | 73.30% |
| Eye corrosion | - | 0.9674 | 96.74% |
| Eye irritation | + | 0.7600 | 76.00% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9528 | 95.28% |
| Ames mutagenesis | - | 0.6300 | 63.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8576 | 85.76% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | - | 0.6069 | 60.69% |
| skin sensitisation | - | 0.7233 | 72.33% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5308 | 53.08% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | III | 0.7265 | 72.65% |
| Estrogen receptor binding | + | 0.6841 | 68.41% |
| Androgen receptor binding | - | 0.4824 | 48.24% |
| Thyroid receptor binding | - | 0.7207 | 72.07% |
| Glucocorticoid receptor binding | + | 0.7008 | 70.08% |
| Aromatase binding | - | 0.5952 | 59.52% |
| PPAR gamma | + | 0.7600 | 76.00% |
| Honey bee toxicity | - | 0.9287 | 92.87% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | + | 0.8654 | 86.54% |
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 | 88.76% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.51% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.38% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 88.35% | 99.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.15% | 96.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.44% | 86.92% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.27% | 96.95% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.11% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.24% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.59% | 91.19% |
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 | 90478175 |
| LOTUS | LTS0247998 |
| wikiData | Q77493552 |