NPs Basic Information
|
Name |
Asperpanoid B
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
3-[2-(hydroxymethyl)-3-methoxyphenyl]prop-2-en-1-ol
|
|
| SMILES |
COC1=CC=CC(=C1CO)C=CCO
|
|
| InChI |
InChI=1S/C11H14O3/c1-14-11-6-2-4-9(5-3-7-12)10(11)8-13/h2-6,12-13H,7-8H2,1H3
|
|
| InChIKey |
PHLLOWCISKGBRS-UHFFFAOYSA-N
|
|
| Synonyms |
Asperpanoid B
|
|
| CAS | NA | |
| PubChem CID | 146683036 | |
| 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: | 194.23 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.766 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.469 | MDCK Permeability: | 0.00001910 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.053 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.184 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.809 | Plasma Protein Binding (PPB): | 47.98% |
| Volume Distribution (VD): | 0.911 | Fu: | 45.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.416 | CYP1A2-substrate: | 0.706 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.739 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.731 |
| CYP2D6-inhibitor: | 0.011 | CYP2D6-substrate: | 0.903 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.317 |
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ADMET: Excretion
| Clearance (CL): | 8.268 | Half-life (T1/2): | 0.95 |
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ADMET: Toxicity
| hERG Blockers: | 0.042 | Human Hepatotoxicity (H-HT): | 0.194 |
| Drug-inuced Liver Injury (DILI): | 0.04 | AMES Toxicity: | 0.294 |
| Rat Oral Acute Toxicity: | 0.092 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.92 | Carcinogencity: | 0.328 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.963 |
| Respiratory Toxicity: | 0.67 |
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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 | ||
| ENC002694 |  |
0.667 | D0E9CD |  |
0.302 | ||
| ENC004379 |  |
0.642 | D0FN7J |  |
0.265 | ||
| ENC006038 |  |
0.537 | D0U5CE |  |
0.250 | ||
| ENC004381 |  |
0.474 | D03LGG |  |
0.250 | ||
| ENC001866 |  |
0.414 | D07MUN |  |
0.241 | ||
| ENC005355 |  |
0.414 | D02XJY |  |
0.239 | ||
| ENC001774 |  |
0.390 | D06BQU |  |
0.237 | ||
| ENC004657 |  |
0.387 | D09GYT |  |
0.234 | ||
| ENC004378 |  |
0.373 | D0F2PO |  |
0.233 | ||
| ENC004659 |  |
0.373 | D04JEE |  |
0.224 | ||