Antrodin F
| Internal ID | 23a6c330-ab93-448b-bcd9-ffb4721d0514 |
| Taxonomy | Organoheterocyclic compounds > Pyrrolidines > Phenylpyrrolidines |
| IUPAC Name | (4Z)-1-hydroxy-3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropylidene)pyrrolidine-2,5-dione |
| SMILES (Canonical) | CC(C)C=C1C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C |
| SMILES (Isomeric) | CC(C)/C=C\1/C(C(=O)N(C1=O)O)C2=CC=C(C=C2)OCC=C(C)C |
| InChI | InChI=1S/C19H23NO4/c1-12(2)9-10-24-15-7-5-14(6-8-15)17-16(11-13(3)4)18(21)20(23)19(17)22/h5-9,11,13,17,23H,10H2,1-4H3/b16-11- |
| InChI Key | CIBYRBNESSOEJP-WJDWOHSUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H23NO4 |
| Molecular Weight | 329.40 g/mol |
| Exact Mass | 329.16270821 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.46 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| RefChem:916013 |
| (4Z)-1-hydroxy-3-(4-(3-methylbut-2-enoxy)phenyl)-4-(2-methylpropylidene)pyrrolidine-2,5-dione |
| US9115083, Compound of formula (XIII) |
| US9115083, Antrodin F |
| CHEMBL3704899 |
| SCHEMBL15222295 |
| BDBM60538 |
| BDBM175049 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9841 | 98.41% |
| Caco-2 | + | 0.5873 | 58.73% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7233 | 72.33% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.9227 | 92.27% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.8281 | 82.81% |
| P-glycoprotein inhibitior | - | 0.6492 | 64.92% |
| P-glycoprotein substrate | - | 0.8664 | 86.64% |
| CYP3A4 substrate | + | 0.5097 | 50.97% |
| CYP2C9 substrate | + | 0.5950 | 59.50% |
| CYP2D6 substrate | - | 0.8833 | 88.33% |
| CYP3A4 inhibition | - | 0.8712 | 87.12% |
| CYP2C9 inhibition | - | 0.6529 | 65.29% |
| CYP2C19 inhibition | - | 0.7045 | 70.45% |
| CYP2D6 inhibition | - | 0.8674 | 86.74% |
| CYP1A2 inhibition | - | 0.6235 | 62.35% |
| CYP2C8 inhibition | - | 0.8413 | 84.13% |
| CYP inhibitory promiscuity | - | 0.6685 | 66.85% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7300 | 73.00% |
| Carcinogenicity (trinary) | Non-required | 0.5084 | 50.84% |
| Eye corrosion | - | 0.9799 | 97.99% |
| Eye irritation | - | 0.9402 | 94.02% |
| Skin irritation | - | 0.7668 | 76.68% |
| Skin corrosion | - | 0.9262 | 92.62% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5509 | 55.09% |
| Micronuclear | + | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5429 | 54.29% |
| skin sensitisation | - | 0.8260 | 82.60% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.6928 | 69.28% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.6000 | 60.00% |
| Estrogen receptor binding | + | 0.8297 | 82.97% |
| Androgen receptor binding | + | 0.6534 | 65.34% |
| Thyroid receptor binding | + | 0.6202 | 62.02% |
| Glucocorticoid receptor binding | + | 0.6345 | 63.45% |
| Aromatase binding | + | 0.7242 | 72.42% |
| PPAR gamma | + | 0.7425 | 74.25% |
| Honey bee toxicity | - | 0.8925 | 89.25% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9683 | 96.83% |
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 | 95.61% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.23% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.29% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.28% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.87% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.32% | 90.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.94% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.48% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.66% | 99.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.70% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.68% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.62% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.47% | 89.34% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.31% | 94.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.30% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71731377 |
| LOTUS | LTS0206971 |
| wikiData | Q77385976 |