NPs Basic Information
|
Name |
(+)-epipyridone
|
| Molecular Formula | C23H29NO3 | |
| IUPAC Name* |
6-ethyl-4-(4-hydroxyphenyl)-6a,8,10-trimethyl-6,7,8,9,10,10a-hexahydro-2H-isochromeno[4,3-c]pyridin-1-one
|
|
| SMILES |
CCC1Oc2c(-c3ccc(O)cc3)c[nH]c(=O)c2C2C(C)CC(C)CC12C
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|
| InChI |
InChI=1S/C23H29NO3/c1-5-18-23(4)11-13(2)10-14(3)20(23)19-21(27-18)17(12-24-22(19)26)15-6-8-16(25)9-7-15/h6-9,12-14,18,20,25H,5,10-11H2,1-4H3,(H,24,26)/t13-,14+,18+,20+,23+/m1/s1
|
|
| InChIKey |
ZUJBUMRATOLVJT-FMFDSAJLSA-N
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|
| 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: | 367.49 | ALogp: | 5.1 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.3 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.747 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.798 | MDCK Permeability: | 0.00001270 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.055 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.127 | Plasma Protein Binding (PPB): | 98.69% |
| Volume Distribution (VD): | 0.389 | Fu: | 0.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.428 | CYP1A2-substrate: | 0.763 |
| CYP2C19-inhibitor: | 0.848 | CYP2C19-substrate: | 0.38 |
| CYP2C9-inhibitor: | 0.826 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.573 | CYP2D6-substrate: | 0.827 |
| CYP3A4-inhibitor: | 0.744 | CYP3A4-substrate: | 0.37 |
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ADMET: Excretion
| Clearance (CL): | 10.978 | Half-life (T1/2): | 0.174 |
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ADMET: Toxicity
| hERG Blockers: | 0.256 | Human Hepatotoxicity (H-HT): | 0.232 |
| Drug-inuced Liver Injury (DILI): | 0.451 | AMES Toxicity: | 0.043 |
| Rat Oral Acute Toxicity: | 0.493 | Maximum Recommended Daily Dose: | 0.919 |
| Skin Sensitization: | 0.284 | Carcinogencity: | 0.031 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.02 |
| Respiratory Toxicity: | 0.715 |
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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 | ||
| ENC002814 |  |
0.390 | D0S2BV |  |
0.245 | ||
| ENC005993 |  |
0.375 | D06XZW |  |
0.238 | ||
| ENC004959 |  |
0.374 | D0R6BI |  |
0.229 | ||
| ENC003476 |  |
0.352 | D05VQI |  |
0.226 | ||
| ENC003004 |  |
0.352 | D0F6EO |  |
0.224 | ||
| ENC003137 |  |
0.336 | D04UTT |  |
0.224 | ||
| ENC005192 |  |
0.330 | D0V4WD |  |
0.224 | ||
| ENC003349 |  |
0.326 | D06ZPS |  |
0.222 | ||
| ENC003503 |  |
0.321 | D01SHZ |  |
0.220 | ||
| ENC004853 |  |
0.321 | D0W6DG |  |
0.220 | ||