NPs Basic Information
|
Name |
Azacoccone H
|
| Molecular Formula | C18H17NO6 | |
| IUPAC Name* |
(2S)-3-phenyl-2-(5,6,7-trihydroxy-4-methyl-3-oxo-1H-isoindol-2-yl)propanoic acid
|
|
| SMILES |
CC1=C2C(=C(C(=C1O)O)O)CN(C2=O)[C@@H](CC3=CC=CC=C3)C(=O)O
|
|
| InChI |
InChI=1S/C18H17NO6/c1-9-13-11(15(21)16(22)14(9)20)8-19(17(13)23)12(18(24)25)7-10-5-3-2-4-6-10/h2-6,12,20-22H,7-8H2,1H3,(H,24,25)/t12-/m0/s1
|
|
| InChIKey |
DOAJHSIXAWZIKS-LBPRGKRZSA-N
|
|
| Synonyms |
Azacoccone H
|
|
| CAS | NA | |
| PubChem CID | 156582458 | |
| 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: | 343.3 | ALogp: | 1.8 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 118.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.633 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.824 | MDCK Permeability: | 0.00000773 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.773 | 20% Bioavailability (F20%): | 0.358 |
| 30% Bioavailability (F30%): | 0.484 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 98.77% |
| Volume Distribution (VD): | 0.275 | Fu: | 3.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.09 | CYP1A2-substrate: | 0.079 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.055 |
| CYP2C9-inhibitor: | 0.428 | CYP2C9-substrate: | 0.438 |
| CYP2D6-inhibitor: | 0.03 | CYP2D6-substrate: | 0.151 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.051 |
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ADMET: Excretion
| Clearance (CL): | 11.907 | Half-life (T1/2): | 0.926 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.671 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.087 | Maximum Recommended Daily Dose: | 0.013 |
| Skin Sensitization: | 0.806 | Carcinogencity: | 0.044 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.231 |
| Respiratory Toxicity: | 0.043 |
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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 |  |
0.603 | D0R1CR |  |
0.365 | ||
| ENC004387 |  |
0.544 | D0RA5Q |  |
0.309 | ||
| ENC005398 |  |
0.408 | D05BMG |  |
0.297 | ||
| ENC000130 |  |
0.365 | D0T3LF |  |
0.297 | ||
| ENC004506 |  |
0.364 | D06PSS |  |
0.294 | ||
| ENC004984 |  |
0.364 | D0E3OF |  |
0.291 | ||
| ENC002023 |  |
0.364 | D0P2YU |  |
0.288 | ||
| ENC000717 |  |
0.363 | D0P6UB |  |
0.286 | ||
| ENC001819 |  |
0.347 | D03KOZ |  |
0.286 | ||
| ENC002126 |  |
0.330 | D0D7KC |  |
0.281 | ||