NPs Basic Information
|
Name |
Eutyscoparol C
|
| Molecular Formula | C15H20O3 | |
| IUPAC Name* |
2-[(E)-hept-1-enyl]-6-hydroxy-3-methoxybenzaldehyde
|
|
| SMILES |
CCCCC/C=C/C1=C(C=CC(=C1C=O)O)OC
|
|
| InChI |
InChI=1S/C15H20O3/c1-3-4-5-6-7-8-12-13(11-16)14(17)9-10-15(12)18-2/h7-11,17H,3-6H2,1-2H3/b8-7+
|
|
| InChIKey |
CEVWXYPMUHMOQN-BQYQJAHWSA-N
|
|
| Synonyms |
Eutyscoparol C
|
|
| CAS | NA | |
| PubChem CID | 156582447 | |
| 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: | 248.32 | ALogp: | 4.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.571 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.524 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.016 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.426 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.586 | Plasma Protein Binding (PPB): | 96.82% |
| Volume Distribution (VD): | 2.701 | Fu: | 3.17% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.979 | CYP1A2-substrate: | 0.828 |
| CYP2C19-inhibitor: | 0.92 | CYP2C19-substrate: | 0.499 |
| CYP2C9-inhibitor: | 0.733 | CYP2C9-substrate: | 0.942 |
| CYP2D6-inhibitor: | 0.514 | CYP2D6-substrate: | 0.862 |
| CYP3A4-inhibitor: | 0.602 | CYP3A4-substrate: | 0.139 |
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ADMET: Excretion
| Clearance (CL): | 8.92 | Half-life (T1/2): | 0.691 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.009 |
| Drug-inuced Liver Injury (DILI): | 0.045 | AMES Toxicity: | 0.451 |
| Rat Oral Acute Toxicity: | 0.027 | Maximum Recommended Daily Dose: | 0.037 |
| Skin Sensitization: | 0.932 | Carcinogencity: | 0.899 |
| Eye Corrosion: | 0.681 | Eye Irritation: | 0.968 |
| Respiratory Toxicity: | 0.888 |
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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 | ||
| ENC004378 |  |
0.585 | D0U5CE |  |
0.388 | ||
| ENC005507 |  |
0.537 | D03LGG |  |
0.388 | ||
| ENC005508 |  |
0.530 | D0E9CD |  |
0.356 | ||
| ENC004379 |  |
0.508 | D00XWD |  |
0.270 | ||
| ENC002292 |  |
0.486 | D02LCR |  |
0.239 | ||
| ENC004381 |  |
0.439 | D02XJY |  |
0.238 | ||
| ENC003578 |  |
0.426 | D0OR6A |  |
0.236 | ||
| ENC004248 |  |
0.388 | D02HXS |  |
0.234 | ||
| ENC001597 |  |
0.364 | D0Y6KO |  |
0.231 | ||
| ENC003327 |  |
0.358 | D0UE9X |  |
0.230 | ||