NPs Basic Information
|
Name |
penicimine A
|
| Molecular Formula | C21H19N3O2 | |
| IUPAC Name* |
5-benzyl-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene-4,7-dione
|
|
| SMILES |
O=C1NC(Cc2ccccc2)C(=O)N2Cc3[nH]c4ccccc4c3CC12
|
|
| InChI |
InChI=1S/C21H19N3O2/c25-20-19-11-15-14-8-4-5-9-16(14)22-18(15)12-24(19)21(26)17(23-20)10-13-6-2-1-3-7-13/h1-9,17,19,22H,10-12H2,(H,23,25)/t17-,19-/m0/s1
|
|
| InChIKey |
RADKAGRBIKGFHM-HKUYNNGSSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 345.4 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.2 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.75 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.213 | MDCK Permeability: | 0.00003690 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.171 | 20% Bioavailability (F20%): | 0.88 |
| 30% Bioavailability (F30%): | 0.834 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.347 | Plasma Protein Binding (PPB): | 92.98% |
| Volume Distribution (VD): | 0.628 | Fu: | 5.52% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.309 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.939 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.787 | CYP2C9-substrate: | 0.86 |
| CYP2D6-inhibitor: | 0.247 | CYP2D6-substrate: | 0.621 |
| CYP3A4-inhibitor: | 0.926 | CYP3A4-substrate: | 0.665 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.174 | Half-life (T1/2): | 0.646 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.115 | Human Hepatotoxicity (H-HT): | 0.741 |
| Drug-inuced Liver Injury (DILI): | 0.52 | AMES Toxicity: | 0.079 |
| Rat Oral Acute Toxicity: | 0.844 | Maximum Recommended Daily Dose: | 0.638 |
| Skin Sensitization: | 0.136 | Carcinogencity: | 0.079 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.546 |
——————————————————————————————————————————
*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 | ||
| ENC005999 |  |
0.640 | D05MQK |  |
0.391 | ||
| ENC005998 |  |
0.586 | D08FTG |  |
0.359 | ||
| ENC004971 |  |
0.579 | D0B1FE |  |
0.352 | ||
| ENC004531 |  |
0.536 | D0E4DW |  |
0.337 | ||
| ENC001912 |  |
0.536 | D0QV5T |  |
0.333 | ||
| ENC004934 |  |
0.536 | D0E3OF |  |
0.330 | ||
| ENC000825 |  |
0.506 | D07VHR |  |
0.327 | ||
| ENC001087 |  |
0.506 | D01TSI |  |
0.327 | ||
| ENC005971 |  |
0.506 | D06UDO |  |
0.324 | ||
| ENC005484 |  |
0.506 | D0G1VX |  |
0.323 | ||