NPs Basic Information
|
Name |
Alterpyrone H
|
| Molecular Formula | C14H20O4 | |
| IUPAC Name* |
6-(3-hydroxy-4-methylhex-4-en-2-yl)-4-methoxy-3-methylpyran-2-one
|
|
| SMILES |
CC=C(C)C(O)C(C)c1cc(OC)c(C)c(=O)o1
|
|
| InChI |
InChI=1S/C14H20O4/c1-6-8(2)13(15)9(3)12-7-11(17-5)10(4)14(16)18-12/h6-7,9,13,15H,1-5H3/b8-6+/t9-,13+/m0/s1
|
|
| InChIKey |
PRGSAGNFFDNEDS-RLAFRFLPSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 252.31 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 59.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.836 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.698 | MDCK Permeability: | 0.00001410 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.12 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.962 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.514 | Plasma Protein Binding (PPB): | 84.45% |
| Volume Distribution (VD): | 1.214 | Fu: | 9.68% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.419 | CYP1A2-substrate: | 0.928 |
| CYP2C19-inhibitor: | 0.344 | CYP2C19-substrate: | 0.878 |
| CYP2C9-inhibitor: | 0.089 | CYP2C9-substrate: | 0.674 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.759 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.392 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.891 | Half-life (T1/2): | 0.3 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.861 |
| Drug-inuced Liver Injury (DILI): | 0.705 | AMES Toxicity: | 0.012 |
| Rat Oral Acute Toxicity: | 0.032 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.078 | Carcinogencity: | 0.053 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.022 |
——————————————————————————————————————————
*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 | ||
| ENC004941 |  |
0.686 | D0L5FY |  |
0.280 | ||
| ENC002477 |  |
0.561 | D05QDC |  |
0.276 | ||
| ENC001650 |  |
0.556 | D09GYT |  |
0.261 | ||
| ENC004633 |  |
0.548 | D06REO |  |
0.247 | ||
| ENC004940 |  |
0.526 | D0B1IP |  |
0.245 | ||
| ENC004917 |  |
0.526 | D0E9CD |  |
0.222 | ||
| ENC005161 |  |
0.514 | D02XJY |  |
0.215 | ||
| ENC003181 |  |
0.508 | D03LGG |  |
0.213 | ||
| ENC005948 |  |
0.508 | D0U5CE |  |
0.213 | ||
| ENC004939 |  |
0.500 | D09PJX |  |
0.207 | ||