5-chloroacremine H
| Internal ID | 4195f904-eb68-49c6-989c-df93a82ed341 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (4R,5R,6S)-5-chloro-4,6-dihydroxy-3-[3-(2-hydroxypropan-2-yl)oxiran-2-yl]-6-methylcyclohex-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H17ClO5/c1-11(2,16)10-8(18-10)5-4-6(14)12(3,17)9(13)7(5)15/h4,7-10,15-17H,1-3H3/t7-,8?,9-,10?,12+/m1/s1 |
| InChI Key | DKNILNCXVTXKNO-KXRYXMPXSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C12H17ClO5 |
| Molecular Weight | 276.71 g/mol |
| Exact Mass | 276.0764513 g/mol |
| Topological Polar Surface Area (TPSA) | 90.30 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | -0.25 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9620 | 96.20% |
| Caco-2 | - | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7674 | 76.74% |
| OATP2B1 inhibitior | - | 0.8604 | 86.04% |
| OATP1B1 inhibitior | + | 0.8897 | 88.97% |
| OATP1B3 inhibitior | + | 0.9503 | 95.03% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein inhibitior | - | 0.8773 | 87.73% |
| P-glycoprotein substrate | - | 0.8951 | 89.51% |
| CYP3A4 substrate | + | 0.5953 | 59.53% |
| CYP2C9 substrate | - | 0.8038 | 80.38% |
| CYP2D6 substrate | - | 0.8745 | 87.45% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.6833 | 68.33% |
| CYP2C19 inhibition | - | 0.5924 | 59.24% |
| CYP2D6 inhibition | - | 0.8965 | 89.65% |
| CYP1A2 inhibition | - | 0.8300 | 83.00% |
| CYP2C8 inhibition | - | 0.8775 | 87.75% |
| CYP inhibitory promiscuity | - | 0.5266 | 52.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7710 | 77.10% |
| Carcinogenicity (trinary) | Danger | 0.5832 | 58.32% |
| Eye corrosion | - | 0.9802 | 98.02% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.6249 | 62.49% |
| Skin corrosion | - | 0.8916 | 89.16% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6722 | 67.22% |
| Micronuclear | + | 0.5259 | 52.59% |
| Hepatotoxicity | + | 0.6751 | 67.51% |
| skin sensitisation | - | 0.6060 | 60.60% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.5111 | 51.11% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.8121 | 81.21% |
| Acute Oral Toxicity (c) | III | 0.5777 | 57.77% |
| Estrogen receptor binding | + | 0.8051 | 80.51% |
| Androgen receptor binding | - | 0.6217 | 62.17% |
| Thyroid receptor binding | + | 0.7885 | 78.85% |
| Glucocorticoid receptor binding | + | 0.6087 | 60.87% |
| Aromatase binding | - | 0.5849 | 58.49% |
| PPAR gamma | + | 0.6459 | 64.59% |
| Honey bee toxicity | - | 0.8208 | 82.08% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9381 | 93.81% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.34% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.23% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.34% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.28% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.90% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.49% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.49% | 97.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.04% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139586233 |
| LOTUS | LTS0040315 |
| wikiData | Q77501910 |