9-Chloro-8-hydroxy-8,9-deoxyasperlactone
| Internal ID | 502a7e3e-e44d-4c53-ba78-f51140e733b6 |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-4-(2-chloro-1-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(C1C=C(C(=O)O1)C(C(C)Cl)O)O |
| SMILES (Isomeric) | C[C@@H]([C@H]1C=C(C(=O)O1)C(C(C)Cl)O)O |
| InChI | InChI=1S/C9H13ClO4/c1-4(10)8(12)6-3-7(5(2)11)14-9(6)13/h3-5,7-8,11-12H,1-2H3/t4?,5-,7+,8?/m0/s1 |
| InChI Key | IOSRNWZRMSMRNA-XVMLKPHDSA-N |
| Popularity | 1 reference 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 | 0.70 |
| Atomic LogP (AlogP) | 0.21 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (2R)-4-(2-Chloro-1-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9787 | 97.87% |
| Caco-2 | - | 0.8048 | 80.48% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7087 | 70.87% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9386 | 93.86% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9768 | 97.68% |
| P-glycoprotein inhibitior | - | 0.9347 | 93.47% |
| P-glycoprotein substrate | - | 0.9346 | 93.46% |
| CYP3A4 substrate | - | 0.6215 | 62.15% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.9491 | 94.91% |
| CYP2C9 inhibition | - | 0.8738 | 87.38% |
| CYP2C19 inhibition | - | 0.6764 | 67.64% |
| CYP2D6 inhibition | - | 0.8978 | 89.78% |
| CYP1A2 inhibition | - | 0.7707 | 77.07% |
| CYP2C8 inhibition | - | 0.9894 | 98.94% |
| CYP inhibitory promiscuity | - | 0.6939 | 69.39% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.7929 | 79.29% |
| Carcinogenicity (trinary) | Danger | 0.6571 | 65.71% |
| Eye corrosion | - | 0.8647 | 86.47% |
| Eye irritation | - | 0.9622 | 96.22% |
| Skin irritation | - | 0.5740 | 57.40% |
| Skin corrosion | - | 0.7545 | 75.45% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7896 | 78.96% |
| Micronuclear | + | 0.5874 | 58.74% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.7091 | 70.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5000 | 50.00% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5902 | 59.02% |
| Acute Oral Toxicity (c) | III | 0.4894 | 48.94% |
| Estrogen receptor binding | - | 0.7379 | 73.79% |
| Androgen receptor binding | - | 0.8033 | 80.33% |
| Thyroid receptor binding | - | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | - | 0.7814 | 78.14% |
| Aromatase binding | - | 0.8354 | 83.54% |
| PPAR gamma | - | 0.8451 | 84.51% |
| Honey bee toxicity | - | 0.8491 | 84.91% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.8942 | 89.42% |
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 | 91.95% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.62% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.05% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.53% | 94.73% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 87.16% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.81% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.88% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.55% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.01% | 89.00% |
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 | 10878699 |
| LOTUS | LTS0139497 |
| wikiData | Q77497238 |