NPs Basic Information
|
Name |
Eutyscoparol D
|
| Molecular Formula | C14H20O2 | |
| IUPAC Name* |
3-[(E)-hept-1-enyl]-2-(hydroxymethyl)phenol
|
|
| SMILES |
CCCCC/C=C/C1=C(C(=CC=C1)O)CO
|
|
| InChI |
InChI=1S/C14H20O2/c1-2-3-4-5-6-8-12-9-7-10-14(16)13(12)11-15/h6-10,15-16H,2-5,11H2,1H3/b8-6+
|
|
| InChIKey |
GRZHLDLDFHCOSK-SOFGYWHQSA-N
|
|
| Synonyms |
Eutyscoparol D
|
|
| CAS | NA | |
| PubChem CID | 156582448 | |
| 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: | 220.31 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.513 | MDCK Permeability: | 0.00002500 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.93 |
| 30% Bioavailability (F30%): | 0.993 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.844 | Plasma Protein Binding (PPB): | 94.62% |
| Volume Distribution (VD): | 1.355 | Fu: | 5.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.948 | CYP1A2-substrate: | 0.85 |
| CYP2C19-inhibitor: | 0.742 | CYP2C19-substrate: | 0.301 |
| CYP2C9-inhibitor: | 0.311 | CYP2C9-substrate: | 0.952 |
| CYP2D6-inhibitor: | 0.735 | CYP2D6-substrate: | 0.9 |
| CYP3A4-inhibitor: | 0.259 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 9.782 | Half-life (T1/2): | 0.899 |
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ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.018 |
| Drug-inuced Liver Injury (DILI): | 0.063 | AMES Toxicity: | 0.613 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.918 | Carcinogencity: | 0.233 |
| Eye Corrosion: | 0.073 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.52 |
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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 |  |
0.722 | D0U5CE |  |
0.309 | ||
| ENC002694 |  |
0.620 | D03LGG |  |
0.309 | ||
| ENC005508 |  |
0.548 | D0O2YE |  |
0.301 | ||
| ENC003028 |  |
0.500 | D07UHS |  |
0.259 | ||
| ENC001866 |  |
0.492 | D0OR6A |  |
0.248 | ||
| ENC005355 |  |
0.492 | D04VKS |  |
0.243 | ||
| ENC004378 |  |
0.485 | D0O1UZ |  |
0.241 | ||
| ENC003578 |  |
0.484 | D00XWD |  |
0.241 | ||
| ENC004091 |  |
0.474 | D01WUA |  |
0.240 | ||
| ENC005507 |  |
0.441 | D09OQV |  |
0.239 | ||