(2R)-1-[(5,6-dihydroxy-2-methyl-4,8,9-trioxobenzo[g]chromen-7-yl)methyl]pyrrolidine-2-carboxylic acid
| Internal ID | 17812518-3145-441b-8b1e-6e9d837b38fb |
| Taxonomy | Organoheterocyclic compounds > Naphthopyrans > Naphthopyranones |
| IUPAC Name | (2R)-1-[(5,6-dihydroxy-2-methyl-4,8,9-trioxobenzo[g]chromen-7-yl)methyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H17NO8/c1-8-5-12(22)15-13(29-8)6-9-14(19(15)26)16(23)10(18(25)17(9)24)7-21-4-2-3-11(21)20(27)28/h5-6,11,23,26H,2-4,7H2,1H3,(H,27,28)/t11-/m1/s1 |
| InChI Key | YUURVJILOKSTSE-LLVKDONJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H17NO8 |
| Molecular Weight | 399.30 g/mol |
| Exact Mass | 399.09541650 g/mol |
| Topological Polar Surface Area (TPSA) | 141.00 Ų |
| XlogP | -1.30 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (2R)-1-[(5,6-dihydroxy-2-methyl-4,8,9-trioxobenzo[g]chromen-7-yl)methyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/7-2beta-carboxypyrrolidine-1-ylmethyl-2-methyl-56-dihydroxy-4h-naphtho23-bpyran-489-trione.jpg "2D Structure of (2R)-1-[(5,6-dihydroxy-2-methyl-4,8,9-trioxobenzo[g]chromen-7-yl)methyl]pyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7091 | 70.91% |
| Caco-2 | - | 0.7172 | 71.72% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6843 | 68.43% |
| OATP2B1 inhibitior | - | 0.7056 | 70.56% |
| OATP1B1 inhibitior | + | 0.8693 | 86.93% |
| OATP1B3 inhibitior | + | 0.9145 | 91.45% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8531 | 85.31% |
| P-glycoprotein inhibitior | - | 0.7676 | 76.76% |
| P-glycoprotein substrate | - | 0.6194 | 61.94% |
| CYP3A4 substrate | + | 0.6090 | 60.90% |
| CYP2C9 substrate | + | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.8317 | 83.17% |
| CYP3A4 inhibition | - | 0.9727 | 97.27% |
| CYP2C9 inhibition | - | 0.7790 | 77.90% |
| CYP2C19 inhibition | - | 0.8675 | 86.75% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | + | 0.7081 | 70.81% |
| CYP2C8 inhibition | - | 0.6720 | 67.20% |
| CYP inhibitory promiscuity | - | 0.8649 | 86.49% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4763 | 47.63% |
| Eye corrosion | - | 0.9896 | 98.96% |
| Eye irritation | - | 0.9220 | 92.20% |
| Skin irritation | - | 0.7639 | 76.39% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.5064 | 50.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5509 | 55.09% |
| Micronuclear | + | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.5469 | 54.69% |
| skin sensitisation | - | 0.8407 | 84.07% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.8857 | 88.57% |
| Acute Oral Toxicity (c) | III | 0.5677 | 56.77% |
| Estrogen receptor binding | + | 0.6806 | 68.06% |
| Androgen receptor binding | + | 0.7328 | 73.28% |
| Thyroid receptor binding | - | 0.6197 | 61.97% |
| Glucocorticoid receptor binding | + | 0.7115 | 71.15% |
| Aromatase binding | + | 0.5220 | 52.20% |
| PPAR gamma | + | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.9326 | 93.26% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9600 | 96.00% |
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 | 98.03% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.79% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.28% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.33% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.99% | 99.23% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.50% | 85.14% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.86% | 90.71% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 88.67% | 94.42% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.06% | 95.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.77% | 95.89% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.18% | 96.21% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.32% | 93.04% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.68% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 83.47% | 94.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.09% | 93.00% |
| CHEMBL1873 | P00750 | Tissue-type plasminogen activator | 80.54% | 93.33% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.45% | 90.24% |
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 | 101790916 |
| LOTUS | LTS0118181 |
| wikiData | Q105364981 |