NPs Basic Information
|
Name |
Pestacin
|
| Molecular Formula | C15H14O4 | |
| IUPAC Name* |
2-(7-hydroxy-5-methyl-1,3-dihydro-2-benzofuran-1-yl)benzene-1,3-diol
|
|
| SMILES |
CC1=CC2=C(C(OC2)C3=C(C=CC=C3O)O)C(=C1)O
|
|
| InChI |
InChI=1S/C15H14O4/c1-8-5-9-7-19-15(13(9)12(18)6-8)14-10(16)3-2-4-11(14)17/h2-6,15-18H,7H2,1H3
|
|
| InChIKey |
KXVCRSXYCVASDF-UHFFFAOYSA-N
|
|
| Synonyms |
Pestacin; SCHEMBL14566967
|
|
| CAS | NA | |
| PubChem CID | 9965029 | |
| ChEMBL ID | NA |
*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: | 258.27 | ALogp: | 2.1 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 69.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.732 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.749 | MDCK Permeability: | 0.00000659 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.018 |
| Human Intestinal Absorption (HIA): | 0.025 | 20% Bioavailability (F20%): | 0.86 |
| 30% Bioavailability (F30%): | 0.989 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.037 | Plasma Protein Binding (PPB): | 94.64% |
| Volume Distribution (VD): | 0.635 | Fu: | 3.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.095 | CYP1A2-substrate: | 0.396 |
| CYP2C19-inhibitor: | 0.125 | CYP2C19-substrate: | 0.512 |
| CYP2C9-inhibitor: | 0.53 | CYP2C9-substrate: | 0.763 |
| CYP2D6-inhibitor: | 0.692 | CYP2D6-substrate: | 0.478 |
| CYP3A4-inhibitor: | 0.144 | CYP3A4-substrate: | 0.486 |
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ADMET: Excretion
| Clearance (CL): | 6.611 | Half-life (T1/2): | 0.737 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.187 | AMES Toxicity: | 0.662 |
| Rat Oral Acute Toxicity: | 0.685 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.951 | Carcinogencity: | 0.066 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.926 |
| Respiratory Toxicity: | 0.663 |
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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 | ||
| ENC005673 |  |
0.550 | D07MGA |  |
0.326 | ||
| ENC005674 |  |
0.550 | D0H6QU |  |
0.310 | ||
| ENC002362 |  |
0.453 | D04AIT |  |
0.306 | ||
| ENC005677 |  |
0.436 | D0K8KX |  |
0.299 | ||
| ENC004765 |  |
0.434 | D0U3YB |  |
0.284 | ||
| ENC005672 |  |
0.432 | D0Y7PG |  |
0.274 | ||
| ENC005671 |  |
0.432 | D0R6BI |  |
0.273 | ||
| ENC004046 |  |
0.431 | D08QJS |  |
0.270 | ||
| ENC000337 |  |
0.400 | D02FCQ |  |
0.258 | ||
| ENC003862 |  |
0.368 | D0H2ZW |  |
0.253 | ||