NPs Basic Information
|
Name |
Anserinone B
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
3-(2-hydroxypropyl)-5-methoxy-2-methylcyclohexa-2,5-diene-1,4-dione
|
|
| SMILES |
CC1=C(C(=O)C(=CC1=O)OC)CC(C)O
|
|
| InChI |
InChI=1S/C11H14O4/c1-6(12)4-8-7(2)9(13)5-10(15-3)11(8)14/h5-6,12H,4H2,1-3H3
|
|
| InChIKey |
UDHYZSNFKHIRSC-UHFFFAOYSA-N
|
|
| Synonyms |
Anserinone B; BS-1258
|
|
| CAS | NA | |
| PubChem CID | 53463021 | |
| 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: | 210.23 | ALogp: | 0.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.71 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.677 | MDCK Permeability: | 0.00001280 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.844 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.869 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.045 | Plasma Protein Binding (PPB): | 75.38% |
| Volume Distribution (VD): | 0.562 | Fu: | 12.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.267 | CYP1A2-substrate: | 0.933 |
| CYP2C19-inhibitor: | 0.075 | CYP2C19-substrate: | 0.7 |
| CYP2C9-inhibitor: | 0.078 | CYP2C9-substrate: | 0.863 |
| CYP2D6-inhibitor: | 0.055 | CYP2D6-substrate: | 0.706 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.389 |
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ADMET: Excretion
| Clearance (CL): | 16.083 | Half-life (T1/2): | 0.918 |
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ADMET: Toxicity
| hERG Blockers: | 0.054 | Human Hepatotoxicity (H-HT): | 0.25 |
| Drug-inuced Liver Injury (DILI): | 0.398 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.18 | Maximum Recommended Daily Dose: | 0.212 |
| Skin Sensitization: | 0.855 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.146 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.118 |
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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 | ||
| ENC002293 |  |
0.556 | D0MM8N |  |
0.250 | ||
| ENC002456 |  |
0.522 | D03GET |  |
0.250 | ||
| ENC005342 |  |
0.516 | D0V5IW |  |
0.217 | ||
| ENC005166 |  |
0.516 | D0B9EJ |  |
0.216 | ||
| ENC005156 |  |
0.484 | D09GYT |  |
0.215 | ||
| ENC006089 |  |
0.469 | D0L5FY |  |
0.213 | ||
| ENC003531 |  |
0.448 | D02PWM |  |
0.208 | ||
| ENC005149 |  |
0.415 | D0K7LU |  |
0.205 | ||
| ENC005329 |  |
0.415 | D0A4JK |  |
0.200 | ||
| ENC005160 |  |
0.415 | D0Z1WA |  |
0.200 | ||