8-Chloro-9-hydroxy-8,9-deoxyasperlactone
| Internal ID | 8dcec91e-4250-46ef-a50e-cd69a2fc074e |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | (2R)-4-(1-chloro-2-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H13ClO4/c1-4(11)7-3-6(9(13)14-7)8(10)5(2)12/h3-5,7-8,11-12H,1-2H3/t4-,5?,7+,8?/m0/s1 |
| InChI Key | DTTXMEFLUMXFTB-JJAFMLPCSA-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 | 3 |
| (2R)-4-(1-chloro-2-hydroxypropyl)-2-((1S)-1-hydroxyethyl)-2H-furan-5-one |
| (2R)-4-(1-Chloro-2-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-furan-5-one |
| RefChem:107018 |
| 664354-69-2 |
| CHEMBL5411416 |
| CHEBI:211373 |
| (2R)-4-(1-chloro-2-hydroxypropyl)-2-[(1S)-1-hydroxyethyl]-2H-uran-5-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9811 | 98.11% |
| Caco-2 | - | 0.6825 | 68.25% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7356 | 73.56% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.9243 | 92.43% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9563 | 95.63% |
| P-glycoprotein inhibitior | - | 0.9265 | 92.65% |
| P-glycoprotein substrate | - | 0.9422 | 94.22% |
| CYP3A4 substrate | - | 0.6031 | 60.31% |
| CYP2C9 substrate | - | 0.6211 | 62.11% |
| CYP2D6 substrate | - | 0.8831 | 88.31% |
| CYP3A4 inhibition | - | 0.9483 | 94.83% |
| CYP2C9 inhibition | - | 0.8477 | 84.77% |
| CYP2C19 inhibition | - | 0.6791 | 67.91% |
| CYP2D6 inhibition | - | 0.8805 | 88.05% |
| CYP1A2 inhibition | - | 0.7821 | 78.21% |
| CYP2C8 inhibition | - | 0.9823 | 98.23% |
| CYP inhibitory promiscuity | - | 0.6883 | 68.83% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.7674 | 76.74% |
| Carcinogenicity (trinary) | Danger | 0.6252 | 62.52% |
| Eye corrosion | - | 0.8534 | 85.34% |
| Eye irritation | - | 0.9249 | 92.49% |
| Skin irritation | - | 0.5611 | 56.11% |
| Skin corrosion | - | 0.7153 | 71.53% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7752 | 77.52% |
| Micronuclear | + | 0.5674 | 56.74% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.6573 | 65.73% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5460 | 54.60% |
| Acute Oral Toxicity (c) | III | 0.5674 | 56.74% |
| Estrogen receptor binding | - | 0.8129 | 81.29% |
| Androgen receptor binding | - | 0.7926 | 79.26% |
| Thyroid receptor binding | - | 0.7081 | 70.81% |
| Glucocorticoid receptor binding | - | 0.8507 | 85.07% |
| Aromatase binding | - | 0.8653 | 86.53% |
| PPAR gamma | - | 0.8568 | 85.68% |
| Honey bee toxicity | - | 0.8044 | 80.44% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9034 | 90.34% |
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 | 90.38% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.36% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.12% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.14% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.70% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10998579 |
| LOTUS | LTS0274166 |
| wikiData | Q77493198 |