Neoechinulin B
| Internal ID | dd1d5dbd-002c-4772-b128-8338f8e0a124 |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Indoles |
| IUPAC Name | (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H19N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-10,21H,1-2H2,3-4H3,(H,20,24)(H,22,23)/b15-10- |
| InChI Key | GVVVEKSVCAGUTP-GDNBJRDFSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C19H19N3O2 |
| Molecular Weight | 321.40 g/mol |
| Exact Mass | 321.147726857 g/mol |
| Topological Polar Surface Area (TPSA) | 74.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 1.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| 55179-53-8 |
| (3Z)-3-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methylidene]-6-methylidenepiperazine-2,5-dione |
| (3Z)-3-((2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl)methylidene)-6-methylidenepiperazine-2,5-dione |
| RefChem:165221 |
| 3-[(Z)-[2-(1,1-Dimethyl-2-propenyl)-1H-indol-3-yl]methylene]-6-methylene-2,5-piperazinedione |
| CHEMBL268796 |
| orb1991992 |
| Neoechinulin B; Alkaloid E-10 |
| SCHEMBL29604547 |
| BDBM50498193 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6911 | 69.11% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7580 | 75.80% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8643 | 86.43% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.6726 | 67.26% |
| P-glycoprotein inhibitior | - | 0.5515 | 55.15% |
| P-glycoprotein substrate | - | 0.8407 | 84.07% |
| CYP3A4 substrate | + | 0.5627 | 56.27% |
| CYP2C9 substrate | - | 0.8027 | 80.27% |
| CYP2D6 substrate | - | 0.8806 | 88.06% |
| CYP3A4 inhibition | + | 0.6223 | 62.23% |
| CYP2C9 inhibition | + | 0.5453 | 54.53% |
| CYP2C19 inhibition | - | 0.5414 | 54.14% |
| CYP2D6 inhibition | - | 0.8403 | 84.03% |
| CYP1A2 inhibition | + | 0.7034 | 70.34% |
| CYP2C8 inhibition | - | 0.6402 | 64.02% |
| CYP inhibitory promiscuity | + | 0.7710 | 77.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.8773 | 87.73% |
| Skin irritation | - | 0.8146 | 81.46% |
| Skin corrosion | - | 0.9343 | 93.43% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6366 | 63.66% |
| Micronuclear | + | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.8214 | 82.14% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.5556 | 55.56% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | + | 0.5084 | 50.84% |
| Acute Oral Toxicity (c) | III | 0.5353 | 53.53% |
| Estrogen receptor binding | + | 0.8881 | 88.81% |
| Androgen receptor binding | + | 0.5998 | 59.98% |
| Thyroid receptor binding | + | 0.7634 | 76.34% |
| Glucocorticoid receptor binding | + | 0.6898 | 68.98% |
| Aromatase binding | + | 0.8022 | 80.22% |
| PPAR gamma | + | 0.7570 | 75.70% |
| Honey bee toxicity | - | 0.7332 | 73.32% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9545 | 95.45% |
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 | 98.16% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.17% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.47% | 91.11% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 90.87% | 98.59% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 89.87% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.82% | 99.23% |
| CHEMBL2708 | Q16584 | Mitogen-activated protein kinase kinase kinase 11 | 88.29% | 81.14% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.51% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.03% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.29% | 90.08% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 81.88% | 92.97% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.50% | 94.80% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.45% | 94.75% |
| CHEMBL2717 | Q9HCR9 | Phosphodiesterase 11A | 80.48% | 85.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23425626 |
| LOTUS | LTS0258287 |
| wikiData | Q105107454 |