NPs Basic Information
|
Name |
3,4-Dihydropiplartine
|
| Molecular Formula | C17H21NO5 | |
| IUPAC Name* |
1-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
|
|
| SMILES |
COc1cc(C=CC(=O)N2CCCCC2=O)cc(OC)c1OC
|
|
| InChI |
InChI=1S/C17H21NO5/c1-21-13-10-12(11-14(22-2)17(13)23-3)7-8-16(20)18-9-5-4-6-15(18)19/h7-8,10-11H,4-6,9H2,1-3H3/b8-7+
|
|
| InChIKey |
HPXUNEGPCPQBQY-BQYQJAHWSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 319.36 | ALogp: | 2.3 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.781 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.688 | MDCK Permeability: | 0.00002160 |
| Pgp-inhibitor: | 0.954 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.007 | 20% Bioavailability (F20%): | 0.263 |
| 30% Bioavailability (F30%): | 0.307 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.98 | Plasma Protein Binding (PPB): | 90.11% |
| Volume Distribution (VD): | 0.419 | Fu: | 10.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.862 | CYP1A2-substrate: | 0.942 |
| CYP2C19-inhibitor: | 0.421 | CYP2C19-substrate: | 0.887 |
| CYP2C9-inhibitor: | 0.336 | CYP2C9-substrate: | 0.764 |
| CYP2D6-inhibitor: | 0.124 | CYP2D6-substrate: | 0.617 |
| CYP3A4-inhibitor: | 0.286 | CYP3A4-substrate: | 0.607 |
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ADMET: Excretion
| Clearance (CL): | 8.68 | Half-life (T1/2): | 0.814 |
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ADMET: Toxicity
| hERG Blockers: | 0.085 | Human Hepatotoxicity (H-HT): | 0.423 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.06 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.275 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.051 |
| Respiratory Toxicity: | 0.098 |
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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 | ||
| ENC001423 |  |
0.684 | D0G8NJ |  |
0.347 | ||
| ENC001396 |  |
0.455 | D09DHY |  |
0.333 | ||
| ENC000340 |  |
0.400 | D01FFA |  |
0.327 | ||
| ENC005314 |  |
0.382 | D0AO5H |  |
0.326 | ||
| ENC001376 |  |
0.381 | D09PJX |  |
0.320 | ||
| ENC001410 |  |
0.346 | D02DPU |  |
0.313 | ||
| ENC001577 |  |
0.346 | D02LZB |  |
0.311 | ||
| ENC000304 |  |
0.338 | D0Q4YI |  |
0.311 | ||
| ENC001403 |  |
0.319 | D0E6OC |  |
0.310 | ||
| ENC000523 |  |
0.318 | D0A8FB |  |
0.303 | ||