1-[2-[5-[Carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetyl]pyrrolidine-2-carboxylic acid
| Internal ID | feda7240-7f57-478d-a957-d8b8a5c0c723 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids |
| IUPAC Name | 1-[2-[5-[carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetyl]pyrrolidine-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C24H21NO7/c26-22(25-13-7-12-17(25)23(27)28)18(15-8-3-1-4-9-15)20-21(32-14-31-20)19(24(29)30)16-10-5-2-6-11-16/h1-6,8-11,17H,7,12-14H2,(H,27,28)(H,29,30) |
| InChI Key | KESWVSRYMSRQLW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H21NO7 |
| Molecular Weight | 435.40 g/mol |
| Exact Mass | 435.13180201 g/mol |
| Topological Polar Surface Area (TPSA) | 113.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 1-[2-[5-[Carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetyl]pyrrolidine-2-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/04515e70-8634-11ee-8ad5-47200f956cee.jpg "2D Structure of 1-[2-[5-[Carboxy(phenyl)methylidene]-1,3-dioxolan-4-ylidene]-2-phenylacetyl]pyrrolidine-2-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7708 | 77.08% |
| Caco-2 | - | 0.8490 | 84.90% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7752 | 77.52% |
| OATP2B1 inhibitior | - | 0.8603 | 86.03% |
| OATP1B1 inhibitior | + | 0.9459 | 94.59% |
| OATP1B3 inhibitior | + | 0.9377 | 93.77% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7360 | 73.60% |
| BSEP inhibitior | + | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | + | 0.6857 | 68.57% |
| P-glycoprotein substrate | - | 0.9211 | 92.11% |
| CYP3A4 substrate | - | 0.5489 | 54.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8734 | 87.34% |
| CYP3A4 inhibition | - | 0.8348 | 83.48% |
| CYP2C9 inhibition | - | 0.7502 | 75.02% |
| CYP2C19 inhibition | - | 0.7307 | 73.07% |
| CYP2D6 inhibition | - | 0.8967 | 89.67% |
| CYP1A2 inhibition | - | 0.7639 | 76.39% |
| CYP2C8 inhibition | - | 0.7509 | 75.09% |
| CYP inhibitory promiscuity | - | 0.8127 | 81.27% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.5499 | 54.99% |
| Eye corrosion | - | 0.9848 | 98.48% |
| Eye irritation | - | 0.9419 | 94.19% |
| Skin irritation | - | 0.7471 | 74.71% |
| Skin corrosion | - | 0.9126 | 91.26% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3858 | 38.58% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | - | 0.8703 | 87.03% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.4738 | 47.38% |
| Acute Oral Toxicity (c) | III | 0.6319 | 63.19% |
| Estrogen receptor binding | + | 0.6504 | 65.04% |
| Androgen receptor binding | + | 0.8089 | 80.89% |
| Thyroid receptor binding | - | 0.6500 | 65.00% |
| Glucocorticoid receptor binding | + | 0.5754 | 57.54% |
| Aromatase binding | - | 0.5906 | 59.06% |
| PPAR gamma | + | 0.5482 | 54.82% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9358 | 93.58% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.76% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.40% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.77% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.06% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.28% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.11% | 91.19% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 82.56% | 96.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.13% | 86.33% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.97% | 90.00% |
| CHEMBL1907599 | P05556 | Integrin alpha-4/beta-1 | 80.82% | 92.86% |
| CHEMBL264 | Q9Y5N1 | Histamine H3 receptor | 80.57% | 91.43% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 80.33% | 92.17% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 80.10% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163005807 |
| LOTUS | LTS0099209 |
| wikiData | Q104170227 |