NPs Basic Information
|
Name |
deacetylisowortmin, (E)-2-(hydroxymethyl)-3-(2-hydroxypent-3-enyl)phenol
|
| Molecular Formula | C12H16O3 | |
| IUPAC Name* |
2-(hydroxymethyl)-3-(2-hydroxypent-3-enyl)phenol
|
|
| SMILES |
CC=CC(O)Cc1cccc(O)c1CO
|
|
| InChI |
InChI=1S/C12H16O3/c1-2-4-10(14)7-9-5-3-6-12(15)11(9)8-13/h2-6,10,13-15H,7-8H2,1H3/b4-2+
|
|
| InChIKey |
OUIAYMYHBTUCQR-DUXPYHPUSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 208.26 | ALogp: | 1.4 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 1 |
| Heavy Atoms: | 15 | QED Weighted: | 0.662 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.585 | MDCK Permeability: | 0.00002760 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.868 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.327 | Plasma Protein Binding (PPB): | 44.50% |
| Volume Distribution (VD): | 1.595 | Fu: | 52.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.317 | CYP1A2-substrate: | 0.624 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.429 |
| CYP2C9-inhibitor: | 0.013 | CYP2C9-substrate: | 0.799 |
| CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.605 |
| CYP3A4-inhibitor: | 0.021 | CYP3A4-substrate: | 0.273 |
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ADMET: Excretion
| Clearance (CL): | 11.961 | Half-life (T1/2): | 0.939 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.43 |
| Rat Oral Acute Toxicity: | 0.774 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.302 | Carcinogencity: | 0.064 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.916 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC003028 |  |
0.542 | D02ZJI |  |
0.323 | ||
| ENC004302 |  |
0.527 | D0K5CB |  |
0.323 | ||
| ENC001866 |  |
0.500 | D04PHC |  |
0.288 | ||
| ENC005355 |  |
0.500 | D0SS4P |  |
0.284 | ||
| ENC002694 |  |
0.481 | D07MOX |  |
0.281 | ||
| ENC006038 |  |
0.417 | D07MUN |  |
0.276 | ||
| ENC004381 |  |
0.410 | D0O6IU |  |
0.276 | ||
| ENC004301 |  |
0.400 | D0I8FI |  |
0.266 | ||
| ENC005352 |  |
0.364 | D04EYC |  |
0.259 | ||
| ENC004090 |  |
0.357 | D08HVR |  |
0.258 | ||