NPs Basic Information
|
Name |
2-(Hydroxymethyl)-3-[(Z)-3-hydroxy-1-propenyl]phenol
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
2-(hydroxymethyl)-3-[(Z)-3-hydroxyprop-1-enyl]phenol
|
|
| SMILES |
C1=CC(=C(C(=C1)O)CO)/C=C\CO
|
|
| InChI |
InChI=1S/C10H12O3/c11-6-2-4-8-3-1-5-10(13)9(8)7-12/h1-5,11-13H,6-7H2/b4-2-
|
|
| InChIKey |
UWZLAEAEQHMERY-RQOWECAXSA-N
|
|
| Synonyms |
Peniciphenol; 2-(Hydroxymethyl)-3-[(Z)-3-hydroxy-1-propenyl]phenol
|
|
| CAS | NA | |
| PubChem CID | 46849200 | |
| 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: | 180.2 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.407 | MDCK Permeability: | 0.00011097 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.958 | 20% Bioavailability (F20%): | 0.974 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.049 | Plasma Protein Binding (PPB): | 23.02% |
| Volume Distribution (VD): | 0.908 | Fu: | 65.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.493 | CYP1A2-substrate: | 0.107 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0.008 | CYP2C9-substrate: | 0.1 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.124 |
| CYP3A4-inhibitor: | 0.046 | CYP3A4-substrate: | 0.225 |
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ADMET: Excretion
| Clearance (CL): | 11.264 | Half-life (T1/2): | 0.966 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.41 |
| Drug-inuced Liver Injury (DILI): | 0.559 | AMES Toxicity: | 0.498 |
| Rat Oral Acute Toxicity: | 0.172 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.605 | Carcinogencity: | 0.202 |
| Eye Corrosion: | 0.017 | Eye Irritation: | 0.975 |
| Respiratory Toxicity: | 0.136 |
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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 | ||
| ENC004091 |  |
0.667 | D0V9EN |  |
0.291 | ||
| ENC004381 |  |
0.620 | D07MUN |  |
0.278 | ||
| ENC001866 |  |
0.580 | D0T7OW |  |
0.269 | ||
| ENC005355 |  |
0.580 | D02ZJI |  |
0.266 | ||
| ENC005504 |  |
0.481 | D0K5CB |  |
0.266 | ||
| ENC003028 |  |
0.468 | D07HBX |  |
0.260 | ||
| ENC004379 |  |
0.424 | D07MOX |  |
0.259 | ||
| ENC004302 |  |
0.411 | D0A5CM |  |
0.250 | ||
| ENC003578 |  |
0.407 | D0SS4P |  |
0.246 | ||
| ENC005352 |  |
0.371 | D04PHC |  |
0.246 | ||