NPs Basic Information
|
Name |
Purpurester B
|
| Molecular Formula | C12H12O4 | |
| IUPAC Name* |
(3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1-one
|
|
| SMILES |
CC/C=C\1/C2=CC(=C(C(=C2C(=O)O1)C)O)O
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|
| InChI |
InChI=1S/C12H12O4/c1-3-4-9-7-5-8(13)11(14)6(2)10(7)12(15)16-9/h4-5,13-14H,3H2,1-2H3/b9-4-
|
|
| InChIKey |
JRDMQQKXYDXSJG-WTKPLQERSA-N
|
|
| Synonyms |
Purpurester B; CHEBI:69473; CHEMBL1823112; DTXSID201158894; Q27137812; (3Z)-5,6-dihydroxy-7-methyl-3-propylidene-2-benzofuran-1(3H)-one; 1(3H)-Isobenzofuranone, 5,6-dihydroxy-7-methyl-3-propylidene-, (3Z)-; 1333907-64-4
|
|
| CAS | 1333907-64-4 | |
| PubChem CID | 54672241 | |
| ChEMBL ID | CHEMBL1823112 |
*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: | 220.22 | ALogp: | 2.3 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.882 | MDCK Permeability: | 0.00001520 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.034 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.046 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 98.45% |
| Volume Distribution (VD): | 0.542 | Fu: | 6.28% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.917 | CYP1A2-substrate: | 0.835 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.081 |
| CYP2C9-inhibitor: | 0.294 | CYP2C9-substrate: | 0.663 |
| CYP2D6-inhibitor: | 0.347 | CYP2D6-substrate: | 0.495 |
| CYP3A4-inhibitor: | 0.06 | CYP3A4-substrate: | 0.116 |
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ADMET: Excretion
| Clearance (CL): | 15.021 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.72 |
| Drug-inuced Liver Injury (DILI): | 0.972 | AMES Toxicity: | 0.203 |
| Rat Oral Acute Toxicity: | 0.467 | Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.926 | Carcinogencity: | 0.797 |
| Eye Corrosion: | 0.661 | Eye Irritation: | 0.921 |
| Respiratory Toxicity: | 0.58 |
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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 | ||
| ENC003694 |  |
0.467 | D0J1VY |  |
0.232 | ||
| ENC003279 |  |
0.407 | D0Y7PG |  |
0.228 | ||
| ENC004733 |  |
0.372 | D07MGA |  |
0.224 | ||
| ENC002497 |  |
0.371 | D06GCK |  |
0.217 | ||
| ENC005906 |  |
0.371 | D0FA2O |  |
0.216 | ||
| ENC002496 |  |
0.371 | D0K8KX |  |
0.212 | ||
| ENC004991 |  |
0.371 | D0N0OU |  |
0.211 | ||
| ENC002722 |  |
0.361 | D0YF3X |  |
0.208 | ||
| ENC001518 |  |
0.361 | D09EBS |  |
0.205 | ||
| ENC005367 |  |
0.357 | D01PZD |  |
0.205 | ||