NPs Basic Information
|
Name |
(S)-Alternarlactam
|
| Molecular Formula | C14H13NO4 | |
| IUPAC Name* |
(1S)-6-hydroxy-8-methoxy-1-methyl-2,4-dihydro-1H-cyclopenta[c]isoquinoline-3,5-dione
|
|
| SMILES |
C[C@H]1CC(=O)C2=C1C3=C(C(=CC(=C3)OC)O)C(=O)N2
|
|
| InChI |
InChI=1S/C14H13NO4/c1-6-3-10(17)13-11(6)8-4-7(19-2)5-9(16)12(8)14(18)15-13/h4-6,16H,3H2,1-2H3,(H,15,18)/t6-/m0/s1
|
|
| InChIKey |
CZFMEDMDHRLGFE-LURJTMIESA-N
|
|
| Synonyms |
(-)-alternarlactam; (S)-Alternarlactam
|
|
| CAS | NA | |
| PubChem CID | 50993324 | |
| 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: | 259.26 | ALogp: | 1.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.824 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.02 | MDCK Permeability: | 0.00000900 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.026 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.105 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 89.56% |
| Volume Distribution (VD): | 0.957 | Fu: | 7.32% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.972 | CYP1A2-substrate: | 0.931 |
| CYP2C19-inhibitor: | 0.31 | CYP2C19-substrate: | 0.084 |
| CYP2C9-inhibitor: | 0.512 | CYP2C9-substrate: | 0.829 |
| CYP2D6-inhibitor: | 0.301 | CYP2D6-substrate: | 0.331 |
| CYP3A4-inhibitor: | 0.567 | CYP3A4-substrate: | 0.122 |
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ADMET: Excretion
| Clearance (CL): | 8.973 | Half-life (T1/2): | 0.584 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.513 |
| Drug-inuced Liver Injury (DILI): | 0.91 | AMES Toxicity: | 0.592 |
| Rat Oral Acute Toxicity: | 0.915 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.676 | Carcinogencity: | 0.566 |
| Eye Corrosion: | 0.04 | Eye Irritation: | 0.812 |
| Respiratory Toxicity: | 0.981 |
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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 | ||
| ENC002633 |  |
0.677 | D07MGA |  |
0.284 | ||
| ENC002959 |  |
0.507 | D0C1SF |  |
0.258 | ||
| ENC002938 |  |
0.472 | D0O6KE |  |
0.242 | ||
| ENC000757 |  |
0.409 | D03CQE |  |
0.235 | ||
| ENC001636 |  |
0.397 | D0G4KG |  |
0.235 | ||
| ENC003468 |  |
0.395 | D06GCK |  |
0.235 | ||
| ENC005111 |  |
0.395 | D03DJL |  |
0.229 | ||
| ENC005309 |  |
0.395 | D04UTT |  |
0.226 | ||
| ENC003115 |  |
0.390 | D0J4IX |  |
0.226 | ||
| ENC005191 |  |
0.390 | D0R1RS |  |
0.222 | ||