chaetoviridin J
| Internal ID | a03a241d-6138-4e4e-acb5-8d98e8f71e73 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (7S,8S)-5-chloro-7-hydroxy-8-[(3S,4S)-4-hydroxy-3-methyl-2-oxopentyl]-7-methyl-3-[(E,3S)-3-methylpent-1-enyl]-8H-isochromen-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13-,14-,18-,22-/m0/s1 |
| InChI Key | ZWDNNHBNGPVOJX-YMQQIBJOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H29ClO5 |
| Molecular Weight | 408.90 g/mol |
| Exact Mass | 408.1703517 g/mol |
| Topological Polar Surface Area (TPSA) | 83.80 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.81 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.5847 | 58.47% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.6436 | 64.36% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7697 | 76.97% |
| OATP1B3 inhibitior | + | 0.8946 | 89.46% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8804 | 88.04% |
| P-glycoprotein inhibitior | - | 0.6689 | 66.89% |
| P-glycoprotein substrate | - | 0.6341 | 63.41% |
| CYP3A4 substrate | + | 0.6443 | 64.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.6291 | 62.91% |
| CYP2C9 inhibition | - | 0.7787 | 77.87% |
| CYP2C19 inhibition | - | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.8616 | 86.16% |
| CYP1A2 inhibition | - | 0.8281 | 82.81% |
| CYP2C8 inhibition | + | 0.5418 | 54.18% |
| CYP inhibitory promiscuity | - | 0.6209 | 62.09% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4817 | 48.17% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9719 | 97.19% |
| Skin irritation | - | 0.5419 | 54.19% |
| Skin corrosion | - | 0.8913 | 89.13% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7721 | 77.21% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5409 | 54.09% |
| skin sensitisation | - | 0.7857 | 78.57% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.6690 | 66.90% |
| Acute Oral Toxicity (c) | III | 0.4960 | 49.60% |
| Estrogen receptor binding | + | 0.8065 | 80.65% |
| Androgen receptor binding | + | 0.6303 | 63.03% |
| Thyroid receptor binding | + | 0.6633 | 66.33% |
| Glucocorticoid receptor binding | + | 0.7400 | 74.00% |
| Aromatase binding | + | 0.6098 | 60.98% |
| PPAR gamma | + | 0.7034 | 70.34% |
| Honey bee toxicity | - | 0.8132 | 81.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6352 | 63.52% |
| Fish aquatic toxicity | + | 0.9835 | 98.35% |
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 | 96.69% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.51% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.67% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.04% | 89.34% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.37% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.22% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.85% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.17% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 86.55% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.26% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.09% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.58% | 89.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.07% | 92.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.00% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.46% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.27% | 96.00% |
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 | 122191397 |
| LOTUS | LTS0151104 |
| wikiData | Q105384844 |