NPs Basic Information
|
Name |
penicilactam B
|
| Molecular Formula | C15H22N2O2 | |
| IUPAC Name* |
2-hept-5-enyl-3-methyl-1,7,8,8a-tetrahydropyrrolo[1,2-a]pyrimidine-4,6-dione
|
|
| SMILES |
CC=CCCCCC1=C(C)C(=O)N2C(=O)CCC2N1
|
|
| InChI |
InChI=1S/C15H22N2O2/c1-3-4-5-6-7-8-12-11(2)15(19)17-13(16-12)9-10-14(17)18/h3-4,13,16H,5-10H2,1-2H3/b4-3+/t13-/m0/s1
|
|
| InChIKey |
CLAYZIQXBRJCNV-OOPCZODUSA-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: | 262.35 | ALogp: | 2.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.645 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.966 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.697 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.986 | Plasma Protein Binding (PPB): | 85.79% |
| Volume Distribution (VD): | 0.878 | Fu: | 20.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.687 |
| CYP2C19-inhibitor: | 0.28 | CYP2C19-substrate: | 0.892 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.721 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.158 | CYP3A4-substrate: | 0.838 |
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ADMET: Excretion
| Clearance (CL): | 5.435 | Half-life (T1/2): | 0.505 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.104 |
| Drug-inuced Liver Injury (DILI): | 0.362 | AMES Toxicity: | 0.01 |
| Rat Oral Acute Toxicity: | 0.079 | Maximum Recommended Daily Dose: | 0.77 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.741 |
| Eye Corrosion: | 0.012 | Eye Irritation: | 0.083 |
| Respiratory Toxicity: | 0.465 |
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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 | ||
| ENC002792 |  |
0.465 | D0O1UZ |  |
0.208 | ||
| ENC006018 |  |
0.465 | D0P1FO |  |
0.206 | ||
| ENC003668 |  |
0.363 | D0MM8N |  |
0.202 | ||
| ENC006017 |  |
0.346 | D0YH0N |  |
0.198 | ||
| ENC001683 |  |
0.316 | D09TPF |  |
0.196 | ||
| ENC002291 |  |
0.284 | D0O3AB |  |
0.192 | ||
| ENC001696 |  |
0.284 | D0U7GK |  |
0.191 | ||
| ENC001684 |  |
0.273 | D09QEI |  |
0.189 | ||
| ENC003583 |  |
0.264 | D03LGG |  |
0.188 | ||
| ENC005696 |  |
0.255 | D03VPC |  |
0.188 | ||