NPs Basic Information
|
Name |
Eutyscoparol A
|
| Molecular Formula | C16H24O3 | |
| IUPAC Name* |
[2-[(E)-hept-1-enyl]-3,6-dimethoxyphenyl]methanol
|
|
| SMILES |
CCCCC/C=C/C1=C(C=CC(=C1CO)OC)OC
|
|
| InChI |
InChI=1S/C16H24O3/c1-4-5-6-7-8-9-13-14(12-17)16(19-3)11-10-15(13)18-2/h8-11,17H,4-7,12H2,1-3H3/b9-8+
|
|
| InChIKey |
RQISVEWEZYHALN-CMDGGOBGSA-N
|
|
| Synonyms |
Eutyscoparol A
|
|
| CAS | NA | |
| PubChem CID | 156582445 | |
| 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: | 264.36 | ALogp: | 4.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.704 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.051 | Pgp-substrate: | 0.892 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.088 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.947 | Plasma Protein Binding (PPB): | 95.72% |
| Volume Distribution (VD): | 2.655 | Fu: | 3.05% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.952 |
| CYP2C19-inhibitor: | 0.764 | CYP2C19-substrate: | 0.868 |
| CYP2C9-inhibitor: | 0.18 | CYP2C9-substrate: | 0.935 |
| CYP2D6-inhibitor: | 0.496 | CYP2D6-substrate: | 0.927 |
| CYP3A4-inhibitor: | 0.694 | CYP3A4-substrate: | 0.32 |
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ADMET: Excretion
| Clearance (CL): | 9.051 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.057 |
| Drug-inuced Liver Injury (DILI): | 0.372 | AMES Toxicity: | 0.587 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.02 |
| Skin Sensitization: | 0.656 | Carcinogencity: | 0.621 |
| Eye Corrosion: | 0.015 | Eye Irritation: | 0.908 |
| Respiratory Toxicity: | 0.755 |
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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 | ||
| ENC004379 |  |
0.629 | D03LGG |  |
0.341 | ||
| ENC004380 |  |
0.585 | D0U5CE |  |
0.341 | ||
| ENC004381 |  |
0.485 | D01SAT |  |
0.278 | ||
| ENC004091 |  |
0.373 | D0F4ZY |  |
0.275 | ||
| ENC003326 |  |
0.370 | D09GYT |  |
0.274 | ||
| ENC001461 |  |
0.369 | D0VU8Q |  |
0.273 | ||
| ENC002549 |  |
0.364 | D0Q9ON |  |
0.269 | ||
| ENC003311 |  |
0.364 | D0E6OC |  |
0.263 | ||
| ENC002292 |  |
0.361 | D0O2YE |  |
0.261 | ||
| ENC005507 |  |
0.359 | D00XWD |  |
0.261 | ||