NPs Basic Information
|
Name |
pestaphthalides A
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
5,7-dihydroxy-3-(1-hydroxyethyl)-6-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
Cc1c(O)cc2c(c1O)C(=O)OC2C(C)O
|
|
| InChI |
InChI=1S/C11H12O5/c1-4-7(13)3-6-8(9(4)14)11(15)16-10(6)5(2)12/h3,5,10,12-14H,1-2H3/t5-,10-/m1/s1
|
|
| InChIKey |
GRSVIXWYIHCOGF-GPXNAGAYSA-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: | 224.21 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.628 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.16 | MDCK Permeability: | 0.00000589 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.293 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.037 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.014 | Plasma Protein Binding (PPB): | 94.13% |
| Volume Distribution (VD): | 0.75 | Fu: | 10.13% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.634 | CYP1A2-substrate: | 0.429 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.116 | CYP2C9-substrate: | 0.456 |
| CYP2D6-inhibitor: | 0.037 | CYP2D6-substrate: | 0.186 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.09 |
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ADMET: Excretion
| Clearance (CL): | 9.906 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.219 |
| Drug-inuced Liver Injury (DILI): | 0.944 | AMES Toxicity: | 0.194 |
| Rat Oral Acute Toxicity: | 0.18 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.757 | Carcinogencity: | 0.223 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.559 |
| Respiratory Toxicity: | 0.526 |
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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 | ||
 |
D07AHW |  |
0.327 | ||||
|
D07MGA |  |
0.256 | ||||
|
D0I8FI |  |
0.242 | ||||
|
D08HUC |  |
0.225 | ||||
|
D06GIP |  |
0.224 | ||||
|
D02UFG |  |
0.224 | ||||
|
D04PHC |  |
0.222 | ||||
|
D0R6BI |  |
0.217 | ||||
|
D0Y7PG |  |
0.215 | ||||
|
D0N0OU |  |
0.214 | ||||