NPs Basic Information
|
Name |
Pestaloficiol S
|
| Molecular Formula | C15H16O2 | |
| IUPAC Name* |
2,2-dimethyl-4-(3-methylbut-3-en-1-ynyl)-3H-1-benzofuran-7-ol
|
|
| SMILES |
CC(=C)C#CC1=C2CC(OC2=C(C=C1)O)(C)C
|
|
| InChI |
InChI=1S/C15H16O2/c1-10(2)5-6-11-7-8-13(16)14-12(11)9-15(3,4)17-14/h7-8,16H,1,9H2,2-4H3
|
|
| InChIKey |
OXUABLGHDLQARM-UHFFFAOYSA-N
|
|
| Synonyms |
Pestaloficiol S
|
|
| CAS | NA | |
| PubChem CID | 139586508 | |
| 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: | 228.29 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 17 | QED Weighted: | 0.684 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.54 | MDCK Permeability: | 0.00003320 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.669 | Plasma Protein Binding (PPB): | 93.26% |
| Volume Distribution (VD): | 1.022 | Fu: | 1.85% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.963 | CYP1A2-substrate: | 0.908 |
| CYP2C19-inhibitor: | 0.921 | CYP2C19-substrate: | 0.613 |
| CYP2C9-inhibitor: | 0.88 | CYP2C9-substrate: | 0.926 |
| CYP2D6-inhibitor: | 0.581 | CYP2D6-substrate: | 0.709 |
| CYP3A4-inhibitor: | 0.542 | CYP3A4-substrate: | 0.334 |
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ADMET: Excretion
| Clearance (CL): | 10.487 | Half-life (T1/2): | 0.14 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.24 |
| Drug-inuced Liver Injury (DILI): | 0.717 | AMES Toxicity: | 0.073 |
| Rat Oral Acute Toxicity: | 0.945 | Maximum Recommended Daily Dose: | 0.702 |
| Skin Sensitization: | 0.883 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.018 | Eye Irritation: | 0.684 |
| Respiratory Toxicity: | 0.975 |
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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 | ||
| ENC000986 |  |
0.446 | D0D0GV |  |
0.210 | ||
| ENC004655 |  |
0.424 | D06GIP |  |
0.210 | ||
| ENC005851 |  |
0.410 | D0WE3O |  |
0.205 | ||
| ENC004656 |  |
0.359 | D04JHN |  |
0.205 | ||
| ENC004654 |  |
0.343 | D02NSF |  |
0.200 | ||
| ENC002618 |  |
0.329 | D0N0RU |  |
0.196 | ||
| ENC000081 |  |
0.324 | D0P1FO |  |
0.196 | ||
| ENC003613 |  |
0.306 | D0W6DG |  |
0.195 | ||
| ENC005022 |  |
0.292 | D0BM5G |  |
0.194 | ||
| ENC004794 |  |
0.273 | D0C4YC |  |
0.190 | ||