NPs Basic Information
|
Name |
3-Acetonylidene-7-prenylindolin-2-one
|
| Molecular Formula | C16H17NO2 | |
| IUPAC Name* |
7-(3-methylbut-2-enyl)-3-(2-oxopropylidene)-1H-indol-2-one
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|
| SMILES |
CC(=CCC1=C2C(=CC=C1)C(=CC(=O)C)C(=O)N2)C
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|
| InChI |
InChI=1S/C16H17NO2/c1-10(2)7-8-12-5-4-6-13-14(9-11(3)18)16(19)17-15(12)13/h4-7,9H,8H2,1-3H3,(H,17,19)
|
|
| InChIKey |
XVLLKXHIXKULDT-UHFFFAOYSA-N
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|
| Synonyms |
3-acetonylidene-7-prenylindolin-2-one
|
|
| CAS | NA | |
| PubChem CID | 129830956 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
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NPs Species Source
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
|---|---|---|---|---|---|---|---|---|
| Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
NPs Biological Activity
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
NPs Physi-Chem Properties
| Molecular Weight: | 255.31 | ALogp: | 2.7 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.661 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.418 | Pgp-substrate: | 0.075 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.637 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.239 | Plasma Protein Binding (PPB): | 94.60% |
| Volume Distribution (VD): | 0.902 | Fu: | 3.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.444 |
| CYP2C19-inhibitor: | 0.861 | CYP2C19-substrate: | 0.667 |
| CYP2C9-inhibitor: | 0.251 | CYP2C9-substrate: | 0.808 |
| CYP2D6-inhibitor: | 0.106 | CYP2D6-substrate: | 0.437 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.372 |
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ADMET: Excretion
| Clearance (CL): | 2.944 | Half-life (T1/2): | 0.783 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.948 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.636 |
| Rat Oral Acute Toxicity: | 0.626 | Maximum Recommended Daily Dose: | 0.363 |
| Skin Sensitization: | 0.909 | Carcinogencity: | 0.65 |
| Eye Corrosion: | 0.053 | Eye Irritation: | 0.824 |
| Respiratory Toxicity: | 0.948 |
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*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.
Similar Compounds*
Compounds similar to EMNPD with top10 similarity:
| Similar NPs | Similar Drugs | ||||||
|---|---|---|---|---|---|---|---|
| NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
| ENC004149 |  |
0.395 | D01PZD |  |
0.288 | ||
| ENC001366 |  |
0.394 | D0EL2O |  |
0.253 | ||
| ENC006005 |  |
0.375 | D03KOZ |  |
0.250 | ||
| ENC004987 |  |
0.373 | D0R0MW |  |
0.245 | ||
| ENC001090 |  |
0.373 | D0WN0U |  |
0.240 | ||
| ENC001987 |  |
0.368 | D03GET |  |
0.239 | ||
| ENC002460 |  |
0.365 | D0O2EM |  |
0.239 | ||
| ENC004988 |  |
0.364 | D0N1FS |  |
0.238 | ||
| ENC004349 |  |
0.357 | D0N1WU |  |
0.233 | ||
| ENC000973 |  |
0.338 | D0R9EQ |  |
0.233 | ||