NPs Basic Information
|
Name |
penicillamide D
|
| Molecular Formula | C15H23NO3 | |
| IUPAC Name* |
1-(3-hydroxy-2-methyldeca-2,8-dienoyl)pyrrolidin-2-one
|
|
| SMILES |
CC=CCCCCC(O)=C(C)C(=O)N1CCCC1=O
|
|
| InChI |
InChI=1S/C15H23NO3/c1-3-4-5-6-7-9-13(17)12(2)15(19)16-11-8-10-14(16)18/h3-4,17H,5-11H2,1-2H3/b4-3+,13-12-
|
|
| InChIKey |
NECIPVJGNMNCAC-JPLZDGERSA-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: | 265.35 | ALogp: | 3.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.343 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.603 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.338 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.035 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.999 | Plasma Protein Binding (PPB): | 67.34% |
| Volume Distribution (VD): | 0.811 | Fu: | 40.02% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.135 | CYP1A2-substrate: | 0.628 |
| CYP2C19-inhibitor: | 0.477 | CYP2C19-substrate: | 0.567 |
| CYP2C9-inhibitor: | 0.294 | CYP2C9-substrate: | 0.66 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.101 |
| CYP3A4-inhibitor: | 0.447 | CYP3A4-substrate: | 0.238 |
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ADMET: Excretion
| Clearance (CL): | 7.246 | Half-life (T1/2): | 0.898 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.086 |
| Drug-inuced Liver Injury (DILI): | 0.082 | AMES Toxicity: | 0.015 |
| Rat Oral Acute Toxicity: | 0.337 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.653 | Carcinogencity: | 0.055 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.03 |
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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 | ||
| ENC001696 |  |
0.371 | D0Q4YK |  |
0.274 | ||
| ENC002792 |  |
0.355 | D0E1XL |  |
0.273 | ||
| ENC006018 |  |
0.355 | D02DPU |  |
0.260 | ||
| ENC006016 |  |
0.346 | D0P7VJ |  |
0.256 | ||
| ENC003668 |  |
0.333 | D03LGG |  |
0.228 | ||
| ENC001683 |  |
0.321 | D0U5CE |  |
0.228 | ||
| ENC005202 |  |
0.296 | D0UE9X |  |
0.225 | ||
| ENC002167 |  |
0.282 | D0N3NO |  |
0.223 | ||
| ENC001668 |  |
0.281 | D06FEA |  |
0.222 | ||
| ENC001684 |  |
0.277 | D0Z5BC |  |
0.222 | ||