(4aS,8aR)-8-chloro-5,7-dihydroxy-2-methyl-4a,8a-dihydrochromen-4-one
| Internal ID | 316f7ad3-5728-40cc-913e-4a975a81e92e |
| Taxonomy | Organoheterocyclic compounds > Pyrans > Pyranones and derivatives > Dihydropyranones |
| IUPAC Name | (4aS,8aR)-8-chloro-5,7-dihydroxy-2-methyl-4a,8a-dihydrochromen-4-one |
| SMILES (Canonical) | CC1=CC(=O)C2C(O1)C(=C(C=C2O)O)Cl |
| SMILES (Isomeric) | CC1=CC(=O)[C@H]2[C@@H](O1)C(=C(C=C2O)O)Cl |
| InChI | InChI=1S/C10H9ClO4/c1-4-2-5(12)8-6(13)3-7(14)9(11)10(8)15-4/h2-3,8,10,13-14H,1H3/t8-,10-/m1/s1 |
| InChI Key | AEMYCMRXLHEPGK-PSASIEDQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9ClO4 |
| Molecular Weight | 228.63 g/mol |
| Exact Mass | 228.0189365 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 1.94 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9761 | 97.61% |
| Caco-2 | - | 0.5686 | 56.86% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4773 | 47.73% |
| OATP2B1 inhibitior | - | 0.8600 | 86.00% |
| OATP1B1 inhibitior | + | 0.8100 | 81.00% |
| OATP1B3 inhibitior | + | 0.9644 | 96.44% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9370 | 93.70% |
| P-glycoprotein substrate | - | 0.9688 | 96.88% |
| CYP3A4 substrate | + | 0.5274 | 52.74% |
| CYP2C9 substrate | - | 0.8067 | 80.67% |
| CYP2D6 substrate | - | 0.8716 | 87.16% |
| CYP3A4 inhibition | + | 0.7764 | 77.64% |
| CYP2C9 inhibition | - | 0.6001 | 60.01% |
| CYP2C19 inhibition | - | 0.5000 | 50.00% |
| CYP2D6 inhibition | - | 0.8235 | 82.35% |
| CYP1A2 inhibition | + | 0.6019 | 60.19% |
| CYP2C8 inhibition | - | 0.8649 | 86.49% |
| CYP inhibitory promiscuity | + | 0.7530 | 75.30% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8370 | 83.70% |
| Carcinogenicity (trinary) | Danger | 0.6089 | 60.89% |
| Eye corrosion | - | 0.9542 | 95.42% |
| Eye irritation | + | 0.7998 | 79.98% |
| Skin irritation | + | 0.5441 | 54.41% |
| Skin corrosion | - | 0.8966 | 89.66% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7045 | 70.45% |
| Micronuclear | + | 0.6274 | 62.74% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | - | 0.6922 | 69.22% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6333 | 63.33% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.8327 | 83.27% |
| Acute Oral Toxicity (c) | II | 0.3530 | 35.30% |
| Estrogen receptor binding | + | 0.6452 | 64.52% |
| Androgen receptor binding | - | 0.5657 | 56.57% |
| Thyroid receptor binding | - | 0.5697 | 56.97% |
| Glucocorticoid receptor binding | - | 0.5411 | 54.11% |
| Aromatase binding | - | 0.6551 | 65.51% |
| PPAR gamma | + | 0.5914 | 59.14% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.8897 | 88.97% |
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 | 93.98% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.86% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.92% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.74% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163047235 |
| LOTUS | LTS0251266 |
| wikiData | Q105094852 |