NPs Basic Information
|
Name |
Eutyscoparol B
|
| Molecular Formula | C15H22O2 | |
| IUPAC Name* |
[2-[(E)-hept-1-enyl]-6-methoxyphenyl]methanol
|
|
| SMILES |
CCCCC/C=C/C1=C(C(=CC=C1)OC)CO
|
|
| InChI |
InChI=1S/C15H22O2/c1-3-4-5-6-7-9-13-10-8-11-15(17-2)14(13)12-16/h7-11,16H,3-6,12H2,1-2H3/b9-7+
|
|
| InChIKey |
QUHYLTSWVVNFRK-VQHVLOKHSA-N
|
|
| Synonyms |
Eutyscoparol B
|
|
| CAS | NA | |
| PubChem CID | 156582446 | |
| 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: | 234.33 | ALogp: | 4.1 |
| HBD: | 1 | HBA: | 2 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 29.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.706 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.506 | MDCK Permeability: | 0.00002490 |
| Pgp-inhibitor: | 0.045 | Pgp-substrate: | 0.017 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.047 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.984 | Plasma Protein Binding (PPB): | 95.15% |
| Volume Distribution (VD): | 1.58 | Fu: | 3.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.945 |
| CYP2C19-inhibitor: | 0.863 | CYP2C19-substrate: | 0.627 |
| CYP2C9-inhibitor: | 0.286 | CYP2C9-substrate: | 0.946 |
| CYP2D6-inhibitor: | 0.549 | CYP2D6-substrate: | 0.917 |
| CYP3A4-inhibitor: | 0.678 | CYP3A4-substrate: | 0.297 |
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ADMET: Excretion
| Clearance (CL): | 8.447 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.078 | Human Hepatotoxicity (H-HT): | 0.031 |
| Drug-inuced Liver Injury (DILI): | 0.138 | AMES Toxicity: | 0.247 |
| Rat Oral Acute Toxicity: | 0.025 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.752 | Carcinogencity: | 0.352 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.417 |
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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 | ||
| ENC004381 |  |
0.722 | D03LGG |  |
0.363 | ||
| ENC004091 |  |
0.642 | D0U5CE |  |
0.363 | ||
| ENC004378 |  |
0.629 | D0O2YE |  |
0.291 | ||
| ENC004380 |  |
0.508 | D00XWD |  |
0.291 | ||
| ENC006038 |  |
0.460 | D0E9CD |  |
0.258 | ||
| ENC005508 |  |
0.456 | D01WUA |  |
0.257 | ||
| ENC002694 |  |
0.424 | D0OR6A |  |
0.252 | ||
| ENC003578 |  |
0.377 | D02HXS |  |
0.240 | ||
| ENC002549 |  |
0.370 | D0H2SY |  |
0.239 | ||
| ENC003311 |  |
0.370 | D07UHS |  |
0.236 | ||