NPs Basic Information
|
Name |
Phomalactone
|
| Molecular Formula | C8H10O3 | |
| IUPAC Name* |
(2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one
|
|
| SMILES |
C/C=C/[C@H]1[C@H](C=CC(=O)O1)O
|
|
| InChI |
InChI=1S/C8H10O3/c1-2-3-7-6(9)4-5-8(10)11-7/h2-7,9H,1H3/b3-2+/t6-,7-/m0/s1
|
|
| InChIKey |
OKDRUMBNXIYUEO-VHJVCUAWSA-N
|
|
| Synonyms |
Phomalactone; (+)-Phomalactone; Tetraketide; CHEMBL450609; (2S,3S)-3-hydroxy-2-[(E)-prop-1-enyl]-2,3-dihydropyran-6-one; HY-N10269; AKOS030213212; CS-0371991; 2H-Pyran-2-one, 5,6-dihydro-5-hydroxy-6-(1E)-1-propenyl-, (5S,6S)-
|
|
| CAS | NA | |
| PubChem CID | 6475274 | |
| ChEMBL ID | CHEMBL450609 |
*Note: the IUPAC Name was collected from PubChem.
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: | 154.16 | ALogp: | 0.5 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.449 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.606 | MDCK Permeability: | 0.00002340 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.965 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.509 |
| 30% Bioavailability (F30%): | 0.985 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.12 | Plasma Protein Binding (PPB): | 87.59% |
| Volume Distribution (VD): | 0.453 | Fu: | 25.05% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.887 | CYP1A2-substrate: | 0.923 |
| CYP2C19-inhibitor: | 0.396 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.103 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.366 | CYP2D6-substrate: | 0.816 |
| CYP3A4-inhibitor: | 0.054 | CYP3A4-substrate: | 0.203 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.507 | Half-life (T1/2): | 0.859 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.404 |
| Drug-inuced Liver Injury (DILI): | 0.878 | AMES Toxicity: | 0.159 |
| Rat Oral Acute Toxicity: | 0.27 | Maximum Recommended Daily Dose: | 0.017 |
| Skin Sensitization: | 0.418 | Carcinogencity: | 0.684 |
| Eye Corrosion: | 0.859 | Eye Irritation: | 0.967 |
| Respiratory Toxicity: | 0.38 |
——————————————————————————————————————————
*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 | ||
| ENC005124 |  |
1.000 | D0L1WV |  |
0.197 | ||
| ENC003396 |  |
0.737 | D0Z8EX |  |
0.175 | ||
| ENC005531 |  |
0.591 | D0K7LU |  |
0.162 | ||
| ENC005694 |  |
0.429 | D03KXY |  |
0.154 | ||
| ENC000910 |  |
0.368 | D0WE3O |  |
0.154 | ||
| ENC002189 |  |
0.347 | D0X7JN |  |
0.153 | ||
| ENC002098 |  |
0.345 | D0CL9S |  |
0.152 | ||
| ENC002200 |  |
0.345 | D0Y7DP |  |
0.152 | ||
| ENC005953 |  |
0.345 | D07XSN |  |
0.152 | ||
| ENC005952 |  |
0.345 | D03TGJ |  |
0.151 | ||