NPs Basic Information
|
Name |
(±)-(4R*,5S*,6S*)-3-amino-4,5,6-trihydroxy-2-methoxy-5-methyl-2-cyclohexen-1-one
|
| Molecular Formula | C8H13NO5 | |
| IUPAC Name* |
3-amino-4,5,6-trihydroxy-2-methoxy-5-methylcyclohex-2-en-1-one
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|
| SMILES |
COC1=C(N)C(O)C(C)(O)C(O)C1=O
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|
| InChI |
InChI=1S/C8H13NO5/c1-8(13)6(11)3(9)5(14-2)4(10)7(8)12/h6-7,11-13H,9H2,1-2H3/t6-,7+,8-/m1/s1
|
|
| InChIKey |
BYJOXMZXXVYXJJ-GJMOJQLCSA-N
|
|
| Synonyms |
NA
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|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 203.19 | ALogp: | -2.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.41 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.604 | MDCK Permeability: | 0.00110741 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.238 |
| Human Intestinal Absorption (HIA): | 0.578 | 20% Bioavailability (F20%): | 0.093 |
| 30% Bioavailability (F30%): | 0.35 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.57 | Plasma Protein Binding (PPB): | 14.81% |
| Volume Distribution (VD): | 0.382 | Fu: | 86.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.009 | CYP1A2-substrate: | 0.094 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.305 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.041 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.158 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.199 |
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ADMET: Excretion
| Clearance (CL): | 2.023 | Half-life (T1/2): | 0.471 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.105 |
| Drug-inuced Liver Injury (DILI): | 0.172 | AMES Toxicity: | 0.068 |
| Rat Oral Acute Toxicity: | 0.036 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.1 | Carcinogencity: | 0.011 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.092 |
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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 | ||
| ENC005579 |  |
0.347 | D0B8UJ |  |
0.208 | ||
| ENC004966 |  |
0.333 | D07XSN |  |
0.191 | ||
| ENC004965 |  |
0.333 | D09FAZ |  |
0.191 | ||
| ENC005472 |  |
0.314 | D0B9EJ |  |
0.184 | ||
| ENC001525 |  |
0.314 | D04VIS |  |
0.184 | ||
| ENC000958 |  |
0.297 | D0E9KA |  |
0.182 | ||
| ENC002598 |  |
0.297 | D03KXY |  |
0.176 | ||
| ENC002597 |  |
0.297 | D03SKD |  |
0.176 | ||
| ENC000783 |  |
0.289 | D0J2NK |  |
0.175 | ||
| ENC002510 |  |
0.289 | D03BLF |  |
0.170 | ||