NPs Basic Information
|
Name |
2'-Aminodechloromaldoxin
|
| Molecular Formula | C17H15NO8 | |
| IUPAC Name* |
methyl (2R)-2'-amino-5-hydroxy-3'-methoxy-7-methyl-4,5'-dioxospiro[1,3-benzodioxine-2,6'-cyclohexa-1,3-diene]-1'-carboxylate
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| SMILES |
CC1=CC(=C2C(=C1)O[C@@]3(C(=O)C=C(C(=C3C(=O)OC)N)OC)OC2=O)O
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| InChI |
InChI=1S/C17H15NO8/c1-7-4-8(19)12-9(5-7)25-17(26-15(12)21)11(20)6-10(23-2)14(18)13(17)16(22)24-3/h4-6,19H,18H2,1-3H3/t17-/m0/s1
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| InChIKey |
KYKOJYNIZQSBRH-KRWDZBQOSA-N
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| Synonyms |
2'-aminodechloromaldoxin
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|
| CAS | NA | |
| PubChem CID | 146683387 | |
| 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: | 361.3 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.735 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.729 | MDCK Permeability: | 0.00004280 |
| Pgp-inhibitor: | 0.032 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.909 | 20% Bioavailability (F20%): | 0.993 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.984 | Plasma Protein Binding (PPB): | 73.28% |
| Volume Distribution (VD): | 1.131 | Fu: | 36.62% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.333 | CYP1A2-substrate: | 0.62 |
| CYP2C19-inhibitor: | 0.105 | CYP2C19-substrate: | 0.46 |
| CYP2C9-inhibitor: | 0.13 | CYP2C9-substrate: | 0.078 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.128 |
| CYP3A4-inhibitor: | 0.149 | CYP3A4-substrate: | 0.257 |
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ADMET: Excretion
| Clearance (CL): | 2.607 | Half-life (T1/2): | 0.246 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.878 |
| Drug-inuced Liver Injury (DILI): | 0.964 | AMES Toxicity: | 0.927 |
| Rat Oral Acute Toxicity: | 0.47 | Maximum Recommended Daily Dose: | 0.183 |
| Skin Sensitization: | 0.574 | Carcinogencity: | 0.372 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.063 |
| Respiratory Toxicity: | 0.366 |
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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 | ||
| ENC004117 |  |
0.795 | D0C1SF |  |
0.262 | ||
| ENC003213 |  |
0.704 | D0G4KG |  |
0.255 | ||
| ENC005981 |  |
0.438 | D06GCK |  |
0.252 | ||
| ENC004059 |  |
0.426 | D07MGA |  |
0.248 | ||
| ENC002743 |  |
0.409 | D0L1JW |  |
0.240 | ||
| ENC002837 |  |
0.404 | D0O6KE |  |
0.237 | ||
| ENC006072 |  |
0.400 | D0N1FS |  |
0.233 | ||
| ENC003136 |  |
0.400 | D09DHY |  |
0.230 | ||
| ENC002197 |  |
0.392 | D01XWG |  |
0.227 | ||
| ENC003814 |  |
0.378 | D0G5UB |  |
0.226 | ||