chapecoderin B
| Internal ID | cb38c79e-7a2b-4550-aaa5-269bbfb2795f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones |
| IUPAC Name | 4-[2-[(1R,2R,3aS,7aS)-2-acetyl-1-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethyl]-2H-furan-5-one |
| SMILES (Canonical) | CC(=O)C1CC2C(CCCC2(C1(CCC3=CCOC3=O)O)C)(C)C |
| SMILES (Isomeric) | CC(=O)[C@@H]1C[C@@H]2[C@@]([C@]1(CCC3=CCOC3=O)O)(CCCC2(C)C)C |
| InChI | InChI=1S/C20H30O4/c1-13(21)15-12-16-18(2,3)8-5-9-19(16,4)20(15,23)10-6-14-7-11-24-17(14)22/h7,15-16,23H,5-6,8-12H2,1-4H3/t15-,16-,19-,20+/m0/s1 |
| InChI Key | MMTLIVZZWXTXFX-CPLUKWAASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.42 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 4-(2-((1R,2R,3aS,7aS)-2-acetyl-1-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl)ethyl)-2H-furan-5-one |
| 4-[2-[(1R,2R,3aS,7aS)-2-acetyl-1-hydroxy-4,4,7a-trimethyl-2,3,3a,5,6,7-hexahydroinden-1-yl]ethyl]-2H-furan-5-one |
| RefChem:125017 |
| 262296-23-1 |
| CHEMBL497721 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.6569 | 65.69% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8407 | 84.07% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.8488 | 84.88% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5069 | 50.69% |
| BSEP inhibitior | + | 0.6083 | 60.83% |
| P-glycoprotein inhibitior | - | 0.6237 | 62.37% |
| P-glycoprotein substrate | - | 0.7087 | 70.87% |
| CYP3A4 substrate | + | 0.6205 | 62.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9148 | 91.48% |
| CYP3A4 inhibition | - | 0.6900 | 69.00% |
| CYP2C9 inhibition | - | 0.7501 | 75.01% |
| CYP2C19 inhibition | - | 0.9009 | 90.09% |
| CYP2D6 inhibition | - | 0.9585 | 95.85% |
| CYP1A2 inhibition | - | 0.8015 | 80.15% |
| CYP2C8 inhibition | - | 0.6252 | 62.52% |
| CYP inhibitory promiscuity | - | 0.9276 | 92.76% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9894 | 98.94% |
| Eye irritation | - | 0.8720 | 87.20% |
| Skin irritation | + | 0.5476 | 54.76% |
| Skin corrosion | - | 0.9314 | 93.14% |
| Ames mutagenesis | - | 0.6323 | 63.23% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6461 | 64.61% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5735 | 57.35% |
| skin sensitisation | - | 0.8336 | 83.36% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.5703 | 57.03% |
| Acute Oral Toxicity (c) | III | 0.4561 | 45.61% |
| Estrogen receptor binding | + | 0.7643 | 76.43% |
| Androgen receptor binding | + | 0.6528 | 65.28% |
| Thyroid receptor binding | + | 0.6235 | 62.35% |
| Glucocorticoid receptor binding | + | 0.7145 | 71.45% |
| Aromatase binding | + | 0.6063 | 60.63% |
| PPAR gamma | + | 0.5376 | 53.76% |
| Honey bee toxicity | - | 0.9051 | 90.51% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9889 | 98.89% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.29% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.63% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.41% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.88% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.87% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.28% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.20% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.02% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.20% | 95.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.86% | 96.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.95% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.43% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.89% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.59% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.02% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.44% | 97.79% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.36% | 95.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.31% | 91.19% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10382251 |
| LOTUS | LTS0237270 |
| wikiData | Q105168050 |