Chaetomugilin Q
| Internal ID | d2f8e2d2-7532-4c5d-bb10-7712ddf12ed3 |
| 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]-3-[(E,3R,4R)-4-hydroxy-3-methylpent-1-enyl]-7-methyl-8H-isochromen-6-one |
| SMILES (Canonical) | CC(C=CC1=CC2=C(C(=O)C(C(C2=CO1)CC(=O)C(C)C(C)O)(C)O)Cl)C(C)O |
| SMILES (Isomeric) | C[C@H](/C=C/C1=CC2=C(C(=O)[C@@]([C@H](C2=CO1)CC(=O)[C@@H](C)[C@H](C)O)(C)O)Cl)[C@@H](C)O |
| InChI | InChI=1S/C22H29ClO6/c1-11(13(3)24)6-7-15-8-16-17(10-29-15)18(9-19(26)12(2)14(4)25)22(5,28)21(27)20(16)23/h6-8,10-14,18,24-25,28H,9H2,1-5H3/b7-6+/t11-,12+,13-,14+,18+,22+/m1/s1 |
| InChI Key | VWKWLVNURGSWPO-WGGDPNRLSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H29ClO6 |
| Molecular Weight | 424.90 g/mol |
| Exact Mass | 424.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 2.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| CHEMBL1797230 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9816 | 98.16% |
| Caco-2 | + | 0.5282 | 52.82% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7219 | 72.19% |
| OATP2B1 inhibitior | - | 0.8597 | 85.97% |
| OATP1B1 inhibitior | + | 0.8011 | 80.11% |
| OATP1B3 inhibitior | + | 0.9167 | 91.67% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.8505 | 85.05% |
| P-glycoprotein inhibitior | - | 0.6847 | 68.47% |
| P-glycoprotein substrate | - | 0.6480 | 64.80% |
| CYP3A4 substrate | + | 0.6499 | 64.99% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8790 | 87.90% |
| CYP3A4 inhibition | - | 0.8276 | 82.76% |
| CYP2C9 inhibition | - | 0.7876 | 78.76% |
| CYP2C19 inhibition | - | 0.7489 | 74.89% |
| CYP2D6 inhibition | - | 0.8711 | 87.11% |
| CYP1A2 inhibition | - | 0.8108 | 81.08% |
| CYP2C8 inhibition | + | 0.4875 | 48.75% |
| CYP inhibitory promiscuity | - | 0.6859 | 68.59% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4589 | 45.89% |
| Eye corrosion | - | 0.9864 | 98.64% |
| Eye irritation | - | 0.9652 | 96.52% |
| Skin irritation | - | 0.5542 | 55.42% |
| Skin corrosion | - | 0.8937 | 89.37% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3827 | 38.27% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.5284 | 52.84% |
| skin sensitisation | - | 0.7692 | 76.92% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.7354 | 73.54% |
| Acute Oral Toxicity (c) | III | 0.5292 | 52.92% |
| Estrogen receptor binding | + | 0.7718 | 77.18% |
| Androgen receptor binding | + | 0.6297 | 62.97% |
| Thyroid receptor binding | + | 0.6430 | 64.30% |
| Glucocorticoid receptor binding | + | 0.7202 | 72.02% |
| Aromatase binding | + | 0.5710 | 57.10% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.8411 | 84.11% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6127 | 61.27% |
| Fish aquatic toxicity | + | 0.9551 | 95.51% |
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 | 97.26% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.05% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.86% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 91.30% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.66% | 94.73% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 88.67% | 96.61% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.27% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 83.76% | 96.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.04% | 92.88% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 82.34% | 86.92% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.21% | 92.29% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.45% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.63% | 89.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.16% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53358199 |
| LOTUS | LTS0264986 |
| wikiData | Q77559021 |