Chaetomugilin E
| Internal ID | 1254c5e8-6adf-40bb-8892-817d5399b590 |
| Taxonomy | Organoheterocyclic compounds > Lactones > Delta valerolactones |
| IUPAC Name | (1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H29ClO6/c1-7-12(2)8-9-15-10-16-17(11-29-15)18-19-22(27)30-14(4)13(3)24(19,28-6)31-23(18,5)21(26)20(16)25/h8-14,18-19H,7H2,1-6H3/b9-8+/t12-,13+,14+,18+,19-,23-,24+/m0/s1 |
| InChI Key | XGXRGYADYVZCTF-OPLDBLFRSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C24H29ClO6 |
| Molecular Weight | 448.90 g/mol |
| Exact Mass | 448.1652663 g/mol |
| Topological Polar Surface Area (TPSA) | 71.10 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.41 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-[(E,3S)-3-methylpent-1-enyl]-4,11,15-trioxatetracyclo[8.7.0.02,7.012,17]heptadeca-2,5,7-triene-9,16-dione |
| (1S,10S,12R,13R,14R,17R)-8-chloro-12-methoxy-10,13,14-trimethyl-5-((E,3S)-3-methylpent-1-enyl)-4,11,15-trioxatetracyclo(8.7.0.02,7.012,17)heptadeca-2,5,7-triene-9,16-dione |
| RefChem:124919 |
| 1098081-40-3 |
| CHEMBL3621757 |
| CHEBI:224198 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.6081 | 60.81% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.5434 | 54.34% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7993 | 79.93% |
| OATP1B3 inhibitior | + | 0.8965 | 89.65% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.7274 | 72.74% |
| P-glycoprotein inhibitior | + | 0.7164 | 71.64% |
| P-glycoprotein substrate | - | 0.5833 | 58.33% |
| CYP3A4 substrate | + | 0.6926 | 69.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8963 | 89.63% |
| CYP3A4 inhibition | + | 0.5076 | 50.76% |
| CYP2C9 inhibition | - | 0.7355 | 73.55% |
| CYP2C19 inhibition | - | 0.7022 | 70.22% |
| CYP2D6 inhibition | - | 0.8863 | 88.63% |
| CYP1A2 inhibition | - | 0.8286 | 82.86% |
| CYP2C8 inhibition | + | 0.6282 | 62.82% |
| CYP inhibitory promiscuity | + | 0.6690 | 66.90% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8819 | 88.19% |
| Carcinogenicity (trinary) | Danger | 0.6793 | 67.93% |
| Eye corrosion | - | 0.9765 | 97.65% |
| Eye irritation | - | 0.9462 | 94.62% |
| Skin irritation | - | 0.6900 | 69.00% |
| Skin corrosion | - | 0.9152 | 91.52% |
| Ames mutagenesis | - | 0.5437 | 54.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7611 | 76.11% |
| Micronuclear | - | 0.5500 | 55.00% |
| Hepatotoxicity | + | 0.5651 | 56.51% |
| skin sensitisation | - | 0.7572 | 75.72% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5286 | 52.86% |
| Acute Oral Toxicity (c) | III | 0.5446 | 54.46% |
| Estrogen receptor binding | + | 0.8098 | 80.98% |
| Androgen receptor binding | + | 0.7329 | 73.29% |
| Thyroid receptor binding | + | 0.6991 | 69.91% |
| Glucocorticoid receptor binding | + | 0.8296 | 82.96% |
| Aromatase binding | + | 0.6825 | 68.25% |
| PPAR gamma | + | 0.7005 | 70.05% |
| Honey bee toxicity | - | 0.6239 | 62.39% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 95.17% | 91.11% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 94.89% | 86.92% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 92.18% | 97.78% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.26% | 95.93% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.79% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.19% | 94.73% |
| CHEMBL4072 | P07858 | Cathepsin B | 88.71% | 93.67% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.40% | 94.80% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.94% | 95.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.76% | 94.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.65% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.45% | 96.00% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.20% | 96.61% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 85.49% | 96.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.24% | 89.34% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.06% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.04% | 97.09% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.99% | 95.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.06% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.38% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25148535 |
| LOTUS | LTS0087322 |
| wikiData | Q77508627 |