NPs Basic Information
|
Name |
Pramanicin A
|
| Molecular Formula | C19H31NO5 | |
| IUPAC Name* |
(3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)-3-[(2E,4E)-tetradeca-2,4-dienoyl]pyrrolidin-2-one
|
|
| SMILES |
CCCCCCCCC/C=C/C=C/C(=O)[C@]1([C@H]([C@@H](NC1=O)CO)O)O
|
|
| InChI |
InChI=1S/C19H31NO5/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(22)19(25)17(23)15(14-21)20-18(19)24/h10-13,15,17,21,23,25H,2-9,14H2,1H3,(H,20,24)/b11-10+,13-12+/t15-,17-,19+/m0/s1
|
|
| InChIKey |
ROSLZQBQMUZUCK-OQPIQEIFSA-N
|
|
| Synonyms |
Pramanicin A
|
|
| CAS | NA | |
| PubChem CID | 10428164 | |
| 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: | 353.5 | ALogp: | 3.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 12 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.186 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.77 | MDCK Permeability: | 0.00002790 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.953 |
| Human Intestinal Absorption (HIA): | 0.425 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.04 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.983 | Plasma Protein Binding (PPB): | 93.65% |
| Volume Distribution (VD): | 0.785 | Fu: | 5.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.022 | CYP1A2-substrate: | 0.226 |
| CYP2C19-inhibitor: | 0.071 | CYP2C19-substrate: | 0.667 |
| CYP2C9-inhibitor: | 0.198 | CYP2C9-substrate: | 0.333 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.07 |
| CYP3A4-inhibitor: | 0.18 | CYP3A4-substrate: | 0.201 |
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ADMET: Excretion
| Clearance (CL): | 5.632 | Half-life (T1/2): | 0.671 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.277 |
| Drug-inuced Liver Injury (DILI): | 0.042 | AMES Toxicity: | 0.088 |
| Rat Oral Acute Toxicity: | 0.469 | Maximum Recommended Daily Dose: | 0.923 |
| Skin Sensitization: | 0.833 | Carcinogencity: | 0.682 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.811 |
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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 | ||
| ENC001544 |  |
0.465 | D0O1PH |  |
0.364 | ||
| ENC001595 |  |
0.465 | D0I4DQ |  |
0.353 | ||
| ENC001594 |  |
0.465 | D0O1TC |  |
0.347 | ||
| ENC001588 |  |
0.459 | D06FEA |  |
0.340 | ||
| ENC001762 |  |
0.433 | D0N3NO |  |
0.336 | ||
| ENC001552 |  |
0.432 | D09SRR |  |
0.333 | ||
| ENC001601 |  |
0.411 | D0XN8C |  |
0.320 | ||
| ENC005221 |  |
0.407 | D03ZJE |  |
0.320 | ||
| ENC001838 |  |
0.398 | D0UE9X |  |
0.313 | ||
| ENC001099 |  |
0.395 | D0Z5BC |  |
0.313 | ||