NPs Basic Information
|
Name |
Cylindrocarpyridone A
|
| Molecular Formula | C16H15NO5 | |
| IUPAC Name* |
1-hydroxy-2-(2-hydroxyethyl)-6-methoxy-7-methylbenzo[de]isoquinoline-4,9-dione
|
|
| SMILES |
CC1=CC(=O)C2=C(N(C=C3C2=C1C(=CC3=O)OC)CCO)O
|
|
| InChI |
InChI=1S/C16H15NO5/c1-8-5-11(20)15-14-9(7-17(3-4-18)16(15)21)10(19)6-12(22-2)13(8)14/h5-7,18,21H,3-4H2,1-2H3
|
|
| InChIKey |
YAECYPJTKLPSAR-UHFFFAOYSA-N
|
|
| Synonyms |
Cylindrocarpyridone A
|
|
| CAS | NA | |
| PubChem CID | 146684364 | |
| 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: | 301.29 | ALogp: | -0.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.763 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.811 | MDCK Permeability: | 0.00000668 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.52 |
| Human Intestinal Absorption (HIA): | 0.94 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.818 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.241 | Plasma Protein Binding (PPB): | 68.10% |
| Volume Distribution (VD): | 1.378 | Fu: | 29.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.555 | CYP1A2-substrate: | 0.936 |
| CYP2C19-inhibitor: | 0.036 | CYP2C19-substrate: | 0.227 |
| CYP2C9-inhibitor: | 0.036 | CYP2C9-substrate: | 0.576 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.211 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.109 |
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ADMET: Excretion
| Clearance (CL): | 2.126 | Half-life (T1/2): | 0.602 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.306 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.53 |
| Rat Oral Acute Toxicity: | 0.023 | Maximum Recommended Daily Dose: | 0.322 |
| Skin Sensitization: | 0.52 | Carcinogencity: | 0.257 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.301 |
| Respiratory Toxicity: | 0.231 |
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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 | ||
| ENC004200 |  |
0.390 | D06GCK |  |
0.290 | ||
| ENC003513 |  |
0.388 | D0QD1G |  |
0.286 | ||
| ENC004732 |  |
0.377 | D06FVX |  |
0.279 | ||
| ENC002207 |  |
0.377 | D0O6KE |  |
0.272 | ||
| ENC002363 |  |
0.375 | D0G4KG |  |
0.270 | ||
| ENC002134 |  |
0.364 | D07MGA |  |
0.247 | ||
| ENC005648 |  |
0.360 | D04QST |  |
0.243 | ||
| ENC005649 |  |
0.360 | D06NSS |  |
0.240 | ||
| ENC006013 |  |
0.356 | D0F4ZY |  |
0.234 | ||
| ENC000962 |  |
0.356 | D07JGT |  |
0.233 | ||