(2R)-4-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]cyclopent-4-ene-1,3-dione
| Internal ID | f70c8f45-2f52-4704-bc5c-56c9f5626fdc |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Catechols |
| IUPAC Name | (2R)-4-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]cyclopent-4-ene-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H17NO6/c23-13-4-2-12(3-5-13)21(17-7-8-19(27)22-17)18(26)10-14(20(21)28)11-1-6-15(24)16(25)9-11/h1-6,9-10,17,23-25H,7-8H2,(H,22,27)/t17-,21-/m1/s1 |
| InChI Key | AUZZXHUFPWTABN-DYESRHJHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H17NO6 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.10558726 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.56 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R)-4-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]cyclopent-4-ene-1,3-dione](https://plantaedb.com/storage/docs/compounds/2023/11/57d99e10-8572-11ee-a4aa-b9fb87bd5894.jpg "2D Structure of (2R)-4-(3,4-dihydroxyphenyl)-2-(4-hydroxyphenyl)-2-[(2R)-5-oxopyrrolidin-2-yl]cyclopent-4-ene-1,3-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9904 | 99.04% |
| Caco-2 | - | 0.9104 | 91.04% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8158 | 81.58% |
| OATP2B1 inhibitior | - | 0.5751 | 57.51% |
| OATP1B1 inhibitior | + | 0.8928 | 89.28% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.9572 | 95.72% |
| BSEP inhibitior | + | 0.7560 | 75.60% |
| P-glycoprotein inhibitior | - | 0.8207 | 82.07% |
| P-glycoprotein substrate | - | 0.6899 | 68.99% |
| CYP3A4 substrate | + | 0.5789 | 57.89% |
| CYP2C9 substrate | - | 0.7983 | 79.83% |
| CYP2D6 substrate | - | 0.8475 | 84.75% |
| CYP3A4 inhibition | - | 0.9157 | 91.57% |
| CYP2C9 inhibition | - | 0.8022 | 80.22% |
| CYP2C19 inhibition | - | 0.8360 | 83.60% |
| CYP2D6 inhibition | - | 0.8432 | 84.32% |
| CYP1A2 inhibition | - | 0.7489 | 74.89% |
| CYP2C8 inhibition | + | 0.7417 | 74.17% |
| CYP inhibitory promiscuity | - | 0.8925 | 89.25% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5414 | 54.14% |
| Eye corrosion | - | 0.9895 | 98.95% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.7952 | 79.52% |
| Skin corrosion | - | 0.9361 | 93.61% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7337 | 73.37% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | - | 0.8253 | 82.53% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.7680 | 76.80% |
| Acute Oral Toxicity (c) | III | 0.5724 | 57.24% |
| Estrogen receptor binding | + | 0.7141 | 71.41% |
| Androgen receptor binding | + | 0.6877 | 68.77% |
| Thyroid receptor binding | - | 0.6380 | 63.80% |
| Glucocorticoid receptor binding | + | 0.7537 | 75.37% |
| Aromatase binding | + | 0.5461 | 54.61% |
| PPAR gamma | + | 0.8660 | 86.60% |
| Honey bee toxicity | - | 0.8118 | 81.18% |
| Biodegradation | - | 1.0000 | 100.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.8086 | 80.86% |
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 | 99.45% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 98.90% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 96.83% | 94.75% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.18% | 93.40% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.57% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.94% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.91% | 94.45% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.72% | 99.15% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 89.37% | 92.94% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.62% | 89.00% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 85.44% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 85.25% | 91.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.53% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.82% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 83.32% | 85.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.87% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.52% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.17% | 95.89% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 81.29% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.86% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162924553 |
| LOTUS | LTS0257253 |
| wikiData | Q104919253 |