NPs Basic Information
|
Name |
Chromenopyridin A
|
| Molecular Formula | C17H25NO3 | |
| IUPAC Name* |
2-methoxy-6,6a,8,10-tetramethyl-6,7,8,9,10,10a-hexahydroisochromeno[4,3-c]pyridin-1-one
|
|
| SMILES |
COn1ccc2c(c1=O)C1C(C)CC(C)CC1(C)C(C)O2
|
|
| InChI |
InChI=1S/C17H25NO3/c1-10-8-11(2)15-14-13(6-7-18(20-5)16(14)19)21-12(3)17(15,4)9-10/h6-7,10-12,15H,8-9H2,1-5H3/t10-,11+,12-,15+,17-/m1/s1
|
|
| InChIKey |
DPARKPYITVXEDI-IUKWJDNMSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 291.39 | ALogp: | 2.8 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.793 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.637 | MDCK Permeability: | 0.00002420 |
| Pgp-inhibitor: | 0.911 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.74 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.705 | Plasma Protein Binding (PPB): | 89.38% |
| Volume Distribution (VD): | 0.832 | Fu: | 7.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.357 | CYP1A2-substrate: | 0.929 |
| CYP2C19-inhibitor: | 0.828 | CYP2C19-substrate: | 0.944 |
| CYP2C9-inhibitor: | 0.82 | CYP2C9-substrate: | 0.713 |
| CYP2D6-inhibitor: | 0.018 | CYP2D6-substrate: | 0.744 |
| CYP3A4-inhibitor: | 0.767 | CYP3A4-substrate: | 0.706 |
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ADMET: Excretion
| Clearance (CL): | 11.019 | Half-life (T1/2): | 0.101 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.557 |
| Drug-inuced Liver Injury (DILI): | 0.508 | AMES Toxicity: | 0.137 |
| Rat Oral Acute Toxicity: | 0.257 | Maximum Recommended Daily Dose: | 0.355 |
| Skin Sensitization: | 0.04 | Carcinogencity: | 0.267 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.871 |
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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 | ||
| ENC004010 |  |
0.600 | D0K7LU |  |
0.233 | ||
| ENC005192 |  |
0.587 | D05VQI |  |
0.217 | ||
| ENC005193 |  |
0.375 | D0X5KF |  |
0.212 | ||
| ENC005574 |  |
0.343 | D0CZ1Q |  |
0.204 | ||
| ENC005575 |  |
0.337 | D0D2TN |  |
0.204 | ||
| ENC005320 |  |
0.290 | D0A2AJ |  |
0.202 | ||
| ENC003503 |  |
0.272 | D0S3WH |  |
0.202 | ||
| ENC004853 |  |
0.272 | D0G6AB |  |
0.202 | ||
| ENC004852 |  |
0.268 | D04SFH |  |
0.202 | ||
| ENC003137 |  |
0.266 | D00GOS |  |
0.200 | ||