NPs Basic Information
|
Name |
pestaphthalide B
|
| Molecular Formula | C11H12O5 | |
| IUPAC Name* |
(3R)-5,7-dihydroxy-3-[(1S)-1-hydroxyethyl]-6-methyl-3H-2-benzofuran-1-one
|
|
| SMILES |
CC1=C(C=C2[C@@H](OC(=O)C2=C1O)[C@H](C)O)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-/m0/s1
|
|
| InChIKey |
GRSVIXWYIHCOGF-RRAGMBSWSA-N
|
|
| Synonyms |
pestaphthalide B; CHEMBL507399
|
|
| CAS | NA | |
| PubChem CID | 24850094 | |
| ChEMBL ID | CHEMBL507399 |
*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: | 224.21 | ALogp: | 1.3 |
| 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: | -5.13 | MDCK Permeability: | 0.00000577 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.65 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.02 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.021 | Plasma Protein Binding (PPB): | 93.72% |
| Volume Distribution (VD): | 0.832 | Fu: | 11.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.704 | CYP1A2-substrate: | 0.334 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.087 |
| CYP2C9-inhibitor: | 0.144 | CYP2C9-substrate: | 0.384 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.181 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.078 |
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ADMET: Excretion
| Clearance (CL): | 12.662 | Half-life (T1/2): | 0.875 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.172 |
| Drug-inuced Liver Injury (DILI): | 0.916 | AMES Toxicity: | 0.213 |
| Rat Oral Acute Toxicity: | 0.181 | Maximum Recommended Daily Dose: | 0.442 |
| Skin Sensitization: | 0.73 | Carcinogencity: | 0.434 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.612 |
| Respiratory Toxicity: | 0.852 |
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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 | ||
| ENC005906 |  |
1.000 | D07AHW |  |
0.327 | ||
| ENC002496 |  |
1.000 | D07MGA |  |
0.256 | ||
| ENC004991 |  |
0.647 | D0I8FI |  |
0.242 | ||
| ENC004562 |  |
0.640 | D08HUC |  |
0.225 | ||
| ENC004561 |  |
0.640 | D06GIP |  |
0.224 | ||
| ENC005907 |  |
0.525 | D02UFG |  |
0.224 | ||
| ENC005533 |  |
0.509 | D04PHC |  |
0.222 | ||
| ENC003279 |  |
0.464 | D0R6BI |  |
0.217 | ||
| ENC003979 |  |
0.450 | D0Y7PG |  |
0.215 | ||
| ENC003541 |  |
0.429 | D0N0OU |  |
0.214 | ||