(7R,8R)-1,8-epoxy-11-hydroxy-sydonic acid
| Internal ID | 74cad600-2d42-4160-a3be-73bf720e31fa |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (2R,3R)-3-hydroxy-2-(3-hydroxy-3-methylbutyl)-3-methyl-2H-1-benzofuran-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H20O5/c1-14(2,18)7-6-12-15(3,19)10-5-4-9(13(16)17)8-11(10)20-12/h4-5,8,12,18-19H,6-7H2,1-3H3,(H,16,17)/t12-,15-/m1/s1 |
| InChI Key | NYZBAJUQYRYTMU-IUODEOHRSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C15H20O5 |
| Molecular Weight | 280.32 g/mol |
| Exact Mass | 280.13107373 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.90 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| RefChem:69755 |
| CHEBI:228045 |
| (2R,3R)-3-hydroxy-2-(3-hydroxy-3-methylbutyl)-3-methyl-2H-1-benzouran-6-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9845 | 98.45% |
| Caco-2 | + | 0.7295 | 72.95% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.7050 | 70.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.8648 | 86.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8917 | 89.17% |
| P-glycoprotein inhibitior | - | 0.9495 | 94.95% |
| P-glycoprotein substrate | - | 0.7768 | 77.68% |
| CYP3A4 substrate | - | 0.5417 | 54.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.7165 | 71.65% |
| CYP2C9 inhibition | - | 0.7760 | 77.60% |
| CYP2C19 inhibition | - | 0.8006 | 80.06% |
| CYP2D6 inhibition | - | 0.9349 | 93.49% |
| CYP1A2 inhibition | + | 0.6743 | 67.43% |
| CYP2C8 inhibition | + | 0.4513 | 45.13% |
| CYP inhibitory promiscuity | - | 0.8576 | 85.76% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5480 | 54.80% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.7944 | 79.44% |
| Skin irritation | - | 0.5690 | 56.90% |
| Skin corrosion | - | 0.8304 | 83.04% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5727 | 57.27% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.7731 | 77.31% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.6098 | 60.98% |
| Acute Oral Toxicity (c) | III | 0.3991 | 39.91% |
| Estrogen receptor binding | - | 0.5853 | 58.53% |
| Androgen receptor binding | - | 0.6292 | 62.92% |
| Thyroid receptor binding | + | 0.6696 | 66.96% |
| Glucocorticoid receptor binding | - | 0.6925 | 69.25% |
| Aromatase binding | + | 0.5418 | 54.18% |
| PPAR gamma | + | 0.6111 | 61.11% |
| Honey bee toxicity | - | 0.9471 | 94.71% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.7252 | 72.52% |
| Fish aquatic toxicity | + | 0.9515 | 95.15% |
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 |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.14% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.61% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.54% | 97.25% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 87.38% | 87.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.12% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.68% | 90.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.24% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.06% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.64% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 146682509 |
| LOTUS | LTS0167264 |
| wikiData | Q105187778 |