Antrocinnamomin A
| Internal ID | a8c94444-c8ef-42c8-a6b3-d74562d9b2eb |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate |
| SMILES (Canonical) | CC(C)CC1=C(C(=O)N(C1=O)OC(=O)C)C2=CC=C(C=C2)OCC=C(C)C |
| SMILES (Isomeric) | CC(C)CC1=C(C(=O)N(C1=O)OC(=O)C)C2=CC=C(C=C2)OCC=C(C)C |
| InChI | InChI=1S/C21H25NO5/c1-13(2)10-11-26-17-8-6-16(7-9-17)19-18(12-14(3)4)20(24)22(21(19)25)27-15(5)23/h6-10,14H,11-12H2,1-5H3 |
| InChI Key | UZWGAKUWSJOJSJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H25NO5 |
| Molecular Weight | 371.40 g/mol |
| Exact Mass | 371.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 72.90 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.68 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 1030612-01-1 |
| [3-[4-(3-methylbut-2-enoxy)phenyl]-4-(2-methylpropyl)-2,5-dioxopyrrol-1-yl] acetate |
| Acetic acid, 2,5-dihydro-3-(4-((3-methyl-2-buten-1-yl)oxy)phenyl)-4-(2-methylpropyl)-2,5-dioxo-1H-pyrrol-1-yl ester |
| antrocinnamomins A |
| CHEMBL469702 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | + | 0.6855 | 68.55% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6044 | 60.44% |
| OATP2B1 inhibitior | - | 0.8552 | 85.52% |
| OATP1B1 inhibitior | + | 0.9332 | 93.32% |
| OATP1B3 inhibitior | + | 0.9295 | 92.95% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8991 | 89.91% |
| P-glycoprotein inhibitior | + | 0.7604 | 76.04% |
| P-glycoprotein substrate | - | 0.8693 | 86.93% |
| CYP3A4 substrate | + | 0.5583 | 55.83% |
| CYP2C9 substrate | + | 0.8009 | 80.09% |
| CYP2D6 substrate | - | 0.8655 | 86.55% |
| CYP3A4 inhibition | - | 0.6985 | 69.85% |
| CYP2C9 inhibition | - | 0.5778 | 57.78% |
| CYP2C19 inhibition | - | 0.5617 | 56.17% |
| CYP2D6 inhibition | - | 0.8605 | 86.05% |
| CYP1A2 inhibition | - | 0.6382 | 63.82% |
| CYP2C8 inhibition | - | 0.7347 | 73.47% |
| CYP inhibitory promiscuity | - | 0.5053 | 50.53% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7200 | 72.00% |
| Carcinogenicity (trinary) | Non-required | 0.4993 | 49.93% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | - | 0.9568 | 95.68% |
| Skin irritation | - | 0.7776 | 77.76% |
| Skin corrosion | - | 0.9307 | 93.07% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5932 | 59.32% |
| Micronuclear | + | 0.6674 | 66.74% |
| Hepatotoxicity | + | 0.7610 | 76.10% |
| skin sensitisation | - | 0.8228 | 82.28% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.6428 | 64.28% |
| Nephrotoxicity | + | 0.4829 | 48.29% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.8490 | 84.90% |
| Androgen receptor binding | + | 0.7918 | 79.18% |
| Thyroid receptor binding | + | 0.5610 | 56.10% |
| Glucocorticoid receptor binding | + | 0.7652 | 76.52% |
| Aromatase binding | + | 0.7481 | 74.81% |
| PPAR gamma | + | 0.6331 | 63.31% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9909 | 99.09% |
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 | 97.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.96% | 90.17% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 92.00% | 96.12% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.50% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.35% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.85% | 90.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.21% | 85.14% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.99% | 93.31% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.92% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.30% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.10% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 24970517 |
| LOTUS | LTS0194338 |
| wikiData | Q104199131 |