Rigidiusculamide C
| Internal ID | 0feb045c-d3d0-41b4-a664-660603200033 |
| Taxonomy | Organoheterocyclic compounds > Coumarans |
| IUPAC Name | (3S,5S)-3-hydroxy-5-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-1,3-dimethylpyrrolidine-2,4-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H23NO5/c1-17(2,22)14-9-11-7-10(5-6-13(11)24-14)8-12-15(20)18(3,23)16(21)19(12)4/h5-7,12,14,22-23H,8-9H2,1-4H3/t12-,14?,18-/m0/s1 |
| InChI Key | FSANWLZUMUEFDI-PKZGSEHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H23NO5 |
| Molecular Weight | 333.40 g/mol |
| Exact Mass | 333.15762283 g/mol |
| Topological Polar Surface Area (TPSA) | 87.10 Ų |
| XlogP | 1.10 |
| Atomic LogP (AlogP) | 0.46 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| (3S,5S)-3-hydroxy-5-((2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl)methyl)-1,3-dimethylpyrrolidine-2,4-dione |
| (3S,5S)-3-hydroxy-5-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzofuran-5-yl]methyl]-1,3-dimethylpyrrolidine-2,4-dione |
| RefChem:179443 |
| 1196976-95-0 |
| CHEMBL1081413 |
| CHEBI:226619 |
| (3S,5S)-3-hydroxy-5-[[2-(2-hydroxypropan-2-yl)-2,3-dihydro-1-benzouran-5-yl]methyl]-1,3-dimethylpyrrolidine-2,4-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8919 | 89.19% |
| Caco-2 | - | 0.6513 | 65.13% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5820 | 58.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9026 | 90.26% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.6619 | 66.19% |
| P-glycoprotein inhibitior | - | 0.9201 | 92.01% |
| P-glycoprotein substrate | - | 0.6280 | 62.80% |
| CYP3A4 substrate | + | 0.6287 | 62.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7504 | 75.04% |
| CYP3A4 inhibition | - | 0.8467 | 84.67% |
| CYP2C9 inhibition | - | 0.8096 | 80.96% |
| CYP2C19 inhibition | - | 0.8160 | 81.60% |
| CYP2D6 inhibition | - | 0.9079 | 90.79% |
| CYP1A2 inhibition | - | 0.8464 | 84.64% |
| CYP2C8 inhibition | - | 0.7565 | 75.65% |
| CYP inhibitory promiscuity | - | 0.8488 | 84.88% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5867 | 58.67% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9730 | 97.30% |
| Skin irritation | - | 0.7957 | 79.57% |
| Skin corrosion | - | 0.9224 | 92.24% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5390 | 53.90% |
| Micronuclear | + | 0.6700 | 67.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.8674 | 86.74% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.8352 | 83.52% |
| Acute Oral Toxicity (c) | III | 0.5905 | 59.05% |
| Estrogen receptor binding | + | 0.8319 | 83.19% |
| Androgen receptor binding | + | 0.5452 | 54.52% |
| Thyroid receptor binding | + | 0.5588 | 55.88% |
| Glucocorticoid receptor binding | + | 0.7120 | 71.20% |
| Aromatase binding | + | 0.6025 | 60.25% |
| PPAR gamma | + | 0.7233 | 72.33% |
| Honey bee toxicity | - | 0.9099 | 90.99% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.7163 | 71.63% |
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 | 98.78% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.73% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.20% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.99% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.91% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.71% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 94.34% | 93.99% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 91.26% | 93.40% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.49% | 94.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.65% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 88.04% | 95.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 86.84% | 95.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 84.16% | 97.50% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.88% | 92.62% |
| CHEMBL5314 | Q06418 | Tyrosine-protein kinase receptor TYRO3 | 80.75% | 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 | 44614136 |
| LOTUS | LTS0088081 |
| wikiData | Q77512222 |