NPs Basic Information
|
Name |
Peniazaphilone D
|
| Molecular Formula | C22H28ClNO4 | |
| IUPAC Name* |
(7R)-5-chloro-3-[(5S)-3,5-dimethylhepta-1,3-dienyl]-2-(2-hydroxyethyl)-7-methoxy-7-methylisoquinoline-6,8-dione
|
|
| SMILES |
CC[C@H](C)C=C(C)C=CC1=CC2=C(C(=O)[C@](C(=O)C2=CN1CCO)(C)OC)Cl
|
|
| InChI |
InChI=1S/C22H28ClNO4/c1-6-14(2)11-15(3)7-8-16-12-17-18(13-24(16)9-10-25)20(26)22(4,28-5)21(27)19(17)23/h7-8,11-14,25H,6,9-10H2,1-5H3/t14-,22+/m0/s1
|
|
| InChIKey |
OQBMKYQRSFMIJA-RCDICMHDSA-N
|
|
| Synonyms |
Peniazaphilone D
|
|
| CAS | NA | |
| PubChem CID | 139586003 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 405.9 | ALogp: | 4.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.503 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.752 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0.998 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.121 |
| 30% Bioavailability (F30%): | 0.045 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.356 | Plasma Protein Binding (PPB): | 84.95% |
| Volume Distribution (VD): | 2.691 | Fu: | 11.68% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.58 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.7 | CYP2C19-substrate: | 0.905 |
| CYP2C9-inhibitor: | 0.596 | CYP2C9-substrate: | 0.065 |
| CYP2D6-inhibitor: | 0.068 | CYP2D6-substrate: | 0.098 |
| CYP3A4-inhibitor: | 0.906 | CYP3A4-substrate: | 0.898 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 4.396 | Half-life (T1/2): | 0.905 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.382 | Human Hepatotoxicity (H-HT): | 0.928 |
| Drug-inuced Liver Injury (DILI): | 0.688 | AMES Toxicity: | 0.821 |
| Rat Oral Acute Toxicity: | 0.595 | Maximum Recommended Daily Dose: | 0.772 |
| Skin Sensitization: | 0.947 | Carcinogencity: | 0.73 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.014 |
| Respiratory Toxicity: | 0.767 |
——————————————————————————————————————————
*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 | ||
| ENC001870 |  |
0.845 | D05QDC |  |
0.209 | ||
| ENC006054 |  |
0.815 | D0B1IP |  |
0.208 | ||
| ENC003605 |  |
0.710 | D0WY9N |  |
0.207 | ||
| ENC002463 |  |
0.698 | D0F4ZY |  |
0.206 | ||
| ENC006052 |  |
0.688 | D0C1SF |  |
0.197 | ||
| ENC006053 |  |
0.667 | D0QD1G |  |
0.195 | ||
| ENC001841 |  |
0.564 | D0S7WX |  |
0.189 | ||
| ENC004761 |  |
0.548 | D03KIA |  |
0.188 | ||
| ENC002010 |  |
0.457 | D0B0SH |  |
0.187 | ||
| ENC005593 |  |
0.457 | D0O7SP |  |
0.186 | ||