Rigidiusculamide B
| Internal ID | f625910e-8ede-4139-aa1b-964d74b7b8cf |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-2-unsubstituted benzenoids |
| IUPAC Name | (3S,5S)-3-hydroxy-5-[(4-hydroxyphenyl)methyl]-1,3-dimethylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H15NO4/c1-13(18)11(16)10(14(2)12(13)17)7-8-3-5-9(15)6-4-8/h3-6,10,15,18H,7H2,1-2H3/t10-,13-/m0/s1 |
| InChI Key | LSHJERGXDDEZAD-GWCFXTLKSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H15NO4 |
| Molecular Weight | 249.26 g/mol |
| Exact Mass | 249.10010796 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 0.70 |
| Atomic LogP (AlogP) | 0.10 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| CHEMBL1076002 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6325 | 63.25% |
| Caco-2 | + | 0.7034 | 70.34% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.6895 | 68.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.9423 | 94.23% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9044 | 90.44% |
| BSEP inhibitior | - | 0.8635 | 86.35% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.7052 | 70.52% |
| CYP3A4 substrate | + | 0.5533 | 55.33% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.8170 | 81.70% |
| CYP3A4 inhibition | - | 0.9648 | 96.48% |
| CYP2C9 inhibition | - | 0.8439 | 84.39% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.8696 | 86.96% |
| CYP1A2 inhibition | - | 0.9090 | 90.90% |
| CYP2C8 inhibition | - | 0.7113 | 71.13% |
| CYP inhibitory promiscuity | - | 0.8763 | 87.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6094 | 60.94% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9557 | 95.57% |
| Skin irritation | - | 0.7644 | 76.44% |
| Skin corrosion | - | 0.9186 | 91.86% |
| Ames mutagenesis | - | 0.5854 | 58.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6230 | 62.30% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8740 | 87.40% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.5704 | 57.04% |
| Acute Oral Toxicity (c) | III | 0.6598 | 65.98% |
| Estrogen receptor binding | + | 0.5850 | 58.50% |
| Androgen receptor binding | + | 0.5507 | 55.07% |
| Thyroid receptor binding | - | 0.5924 | 59.24% |
| Glucocorticoid receptor binding | + | 0.6081 | 60.81% |
| Aromatase binding | + | 0.6760 | 67.60% |
| PPAR gamma | - | 0.6342 | 63.42% |
| Honey bee toxicity | - | 0.9468 | 94.68% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | - | 0.4864 | 48.64% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.81% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.57% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.10% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.98% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.75% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.19% | 90.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.91% | 91.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.53% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.49% | 86.33% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 86.44% | 89.67% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.50% | 83.82% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.23% | 94.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.97% | 93.40% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 80.57% | 97.28% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.48% | 85.00% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 80.27% | 85.11% |
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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| PubChem | 44614135 |
| LOTUS | LTS0182577 |
| wikiData | Q77515308 |