NPs Basic Information
|
Name |
Asperpyridone A
|
| Molecular Formula | C16H23NO3 | |
| IUPAC Name* |
(6S,6aR,8R,10S,10aR)-2-methoxy-6,8,10-trimethyl-6a,7,8,9,10,10a-hexahydro-6H-isochromeno[4,3-c]pyridin-1-one
|
|
| SMILES |
C[C@@H]1C[C@@H]([C@@H]2[C@@H](C1)[C@@H](OC3=C2C(=O)N(C=C3)OC)C)C
|
|
| InChI |
InChI=1S/C16H23NO3/c1-9-7-10(2)14-12(8-9)11(3)20-13-5-6-17(19-4)16(18)15(13)14/h5-6,9-12,14H,7-8H2,1-4H3/t9-,10+,11+,12+,14-/m1/s1
|
|
| InChIKey |
NIMOIRGMTUCKDU-DKKFBCOVSA-N
|
|
| Synonyms |
Asperpyridone A; CHEMBL4572511
|
|
| CAS | NA | |
| PubChem CID | 145721218 | |
| ChEMBL ID | CHEMBL4572511 |
*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: | 277.36 | ALogp: | 2.9 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 20 | QED Weighted: | 0.791 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.609 | MDCK Permeability: | 0.00002930 |
| Pgp-inhibitor: | 0.539 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.161 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.378 | Plasma Protein Binding (PPB): | 89.61% |
| Volume Distribution (VD): | 0.728 | Fu: | 9.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.816 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.923 | CYP2C19-substrate: | 0.937 |
| CYP2C9-inhibitor: | 0.9 | CYP2C9-substrate: | 0.463 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.596 |
| CYP3A4-inhibitor: | 0.933 | CYP3A4-substrate: | 0.719 |
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ADMET: Excretion
| Clearance (CL): | 7.284 | Half-life (T1/2): | 0.266 |
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ADMET: Toxicity
| hERG Blockers: | 0.06 | Human Hepatotoxicity (H-HT): | 0.754 |
| Drug-inuced Liver Injury (DILI): | 0.882 | AMES Toxicity: | 0.18 |
| Rat Oral Acute Toxicity: | 0.058 | Maximum Recommended Daily Dose: | 0.032 |
| Skin Sensitization: | 0.478 | Carcinogencity: | 0.558 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.19 |
| Respiratory Toxicity: | 0.709 |
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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 | ||
| ENC005993 |  |
0.600 | D06WTZ |  |
0.227 | ||
| ENC005192 |  |
0.500 | D0K7LU |  |
0.224 | ||
| ENC005574 |  |
0.337 | D0H0ND |  |
0.223 | ||
| ENC005575 |  |
0.330 | D01JGV |  |
0.215 | ||
| ENC003248 |  |
0.275 | D0U7GP |  |
0.215 | ||
| ENC003969 |  |
0.270 | D0X5KF |  |
0.204 | ||
| ENC005240 |  |
0.270 | D04TDQ |  |
0.197 | ||
| ENC005841 |  |
0.270 | D0P0RX |  |
0.194 | ||
| ENC002689 |  |
0.270 | D0S3WH |  |
0.194 | ||
| ENC004394 |  |
0.270 | D03DIG |  |
0.192 | ||