Chlorohydroaspyrone A
| Internal ID | ec030c08-129f-439a-931b-8fe5118fcf97 |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13ClO4/c1-4(11)8(10)6-3-7(12)5(2)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4-,5+,7-,8-/m0/s1 |
| InChI Key | IIYOOZPJDRONSJ-JJJMYNALSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H13ClO4 |
| Molecular Weight | 220.65 g/mol |
| Exact Mass | 220.0502366 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL448216 |
| (2R,3S)-5-[(1R,2S)-1-chloro-2-hydroxypropyl]-3-hydroxy-2-methyl-2,3-dihydropyran-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9574 | 95.74% |
| Caco-2 | - | 0.6458 | 64.58% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7810 | 78.10% |
| OATP2B1 inhibitior | - | 0.8607 | 86.07% |
| OATP1B1 inhibitior | + | 0.9156 | 91.56% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9687 | 96.87% |
| P-glycoprotein inhibitior | - | 0.9415 | 94.15% |
| P-glycoprotein substrate | - | 0.9080 | 90.80% |
| CYP3A4 substrate | - | 0.5490 | 54.90% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.9504 | 95.04% |
| CYP2C9 inhibition | - | 0.8492 | 84.92% |
| CYP2C19 inhibition | - | 0.6510 | 65.10% |
| CYP2D6 inhibition | - | 0.8770 | 87.70% |
| CYP1A2 inhibition | - | 0.9254 | 92.54% |
| CYP2C8 inhibition | - | 0.9845 | 98.45% |
| CYP inhibitory promiscuity | - | 0.8267 | 82.67% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7389 | 73.89% |
| Carcinogenicity (trinary) | Danger | 0.5002 | 50.02% |
| Eye corrosion | - | 0.8911 | 89.11% |
| Eye irritation | - | 0.9359 | 93.59% |
| Skin irritation | + | 0.5653 | 56.53% |
| Skin corrosion | - | 0.7528 | 75.28% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7065 | 70.65% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | + | 0.7173 | 71.73% |
| skin sensitisation | - | 0.6775 | 67.75% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5598 | 55.98% |
| Acute Oral Toxicity (c) | III | 0.5770 | 57.70% |
| Estrogen receptor binding | - | 0.7690 | 76.90% |
| Androgen receptor binding | - | 0.7542 | 75.42% |
| Thyroid receptor binding | - | 0.6447 | 64.47% |
| Glucocorticoid receptor binding | - | 0.8122 | 81.22% |
| Aromatase binding | - | 0.8522 | 85.22% |
| PPAR gamma | - | 0.8817 | 88.17% |
| Honey bee toxicity | - | 0.8096 | 80.96% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.8610 | 86.10% |
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 | 93.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.73% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.39% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.30% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.60% | 93.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.14% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.38% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.34% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.11% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 25015892 |
| LOTUS | LTS0189830 |
| wikiData | Q105113834 |