NPs Basic Information
|
Name |
Azacoccone F
|
| Molecular Formula | C15H19NO6 | |
| IUPAC Name* |
(2S)-4-methyl-2-(5,6,7-trihydroxy-4-methyl-3-oxo-1H-isoindol-2-yl)pentanoic acid
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)CN(C2=O)[C@@H](CC(C)C)C(=O)O
|
|
| InChI |
InChI=1S/C15H19NO6/c1-6(2)4-9(15(21)22)16-5-8-10(14(16)20)7(3)11(17)13(19)12(8)18/h6,9,17-19H,4-5H2,1-3H3,(H,21,22)/t9-/m0/s1
|
|
| InChIKey |
GQKAYDQZVBCHNC-VIFPVBQESA-N
|
|
| Synonyms |
Azacoccone F
|
|
| CAS | NA | |
| PubChem CID | 156582456 | |
| 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: | 309.31 | ALogp: | 1.6 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.678 | MDCK Permeability: | 0.00000450 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.019 | 20% Bioavailability (F20%): | 0.04 |
| 30% Bioavailability (F30%): | 0.471 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.053 | Plasma Protein Binding (PPB): | 97.77% |
| Volume Distribution (VD): | 0.434 | Fu: | 4.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.06 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.275 | CYP2C9-substrate: | 0.575 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.134 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.033 |
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ADMET: Excretion
| Clearance (CL): | 11.191 | Half-life (T1/2): | 0.91 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.564 |
| Drug-inuced Liver Injury (DILI): | 0.948 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.802 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.367 |
| Respiratory Toxicity: | 0.069 |
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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 | ||
| ENC004387 |  |
0.762 | D0WY9N |  |
0.250 | ||
| ENC004388 |  |
0.603 | D0YH0N |  |
0.228 | ||
| ENC004506 |  |
0.424 | D0T5XN |  |
0.227 | ||
| ENC004984 |  |
0.424 | D00WUF |  |
0.214 | ||
| ENC002023 |  |
0.424 | D0R1QE |  |
0.213 | ||
| ENC003016 |  |
0.382 | D08LTU |  |
0.210 | ||
| ENC003702 |  |
0.356 | D04FBR |  |
0.210 | ||
| ENC004924 |  |
0.352 | D0O6KE |  |
0.208 | ||
| ENC002071 |  |
0.333 | D0U3YB |  |
0.206 | ||
| ENC005415 |  |
0.333 | D0A5SE |  |
0.206 | ||