NPs Basic Information
|
Name |
Azacoccone G
|
| Molecular Formula | C14H17NO6 | |
| IUPAC Name* |
(2S)-3-methyl-2-(5,6,7-trihydroxy-4-methyl-3-oxo-1H-isoindol-2-yl)butanoic acid
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)CN(C2=O)[C@@H](C(C)C)C(=O)O
|
|
| InChI |
InChI=1S/C14H17NO6/c1-5(2)9(14(20)21)15-4-7-8(13(15)19)6(3)10(16)12(18)11(7)17/h5,9,16-18H,4H2,1-3H3,(H,20,21)/t9-/m0/s1
|
|
| InChIKey |
GUBHHUNDMYXMTD-VIFPVBQESA-N
|
|
| Synonyms |
Azacoccone G
|
|
| CAS | NA | |
| PubChem CID | 156582457 | |
| 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: | 295.29 | ALogp: | 1.2 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.629 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.836 | MDCK Permeability: | 0.00000365 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.031 |
| Human Intestinal Absorption (HIA): | 0.017 | 20% Bioavailability (F20%): | 0.046 |
| 30% Bioavailability (F30%): | 0.654 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.042 | Plasma Protein Binding (PPB): | 97.47% |
| Volume Distribution (VD): | 0.437 | Fu: | 4.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.042 | CYP1A2-substrate: | 0.114 |
| CYP2C19-inhibitor: | 0.014 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.112 | CYP2C9-substrate: | 0.447 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.069 |
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ADMET: Excretion
| Clearance (CL): | 9.439 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.22 |
| Drug-inuced Liver Injury (DILI): | 0.958 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.045 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.847 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.439 |
| Respiratory Toxicity: | 0.197 |
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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 | ||
| ENC004386 |  |
0.762 | D0WY9N |  |
0.246 | ||
| ENC004388 |  |
0.544 | D0YH0N |  |
0.222 | ||
| ENC004506 |  |
0.444 | D08LTU |  |
0.216 | ||
| ENC004984 |  |
0.444 | D0QD1G |  |
0.211 | ||
| ENC002023 |  |
0.444 | D08NQZ |  |
0.211 | ||
| ENC003016 |  |
0.400 | D0I3RO |  |
0.208 | ||
| ENC003702 |  |
0.371 | D0R6RC |  |
0.207 | ||
| ENC004924 |  |
0.368 | D04FBR |  |
0.205 | ||
| ENC002071 |  |
0.348 | D0G5UB |  |
0.200 | ||
| ENC005415 |  |
0.348 | D0U3YB |  |
0.200 | ||