NPs Basic Information
|
Name |
Myrothin E
|
| Molecular Formula | C11H18O3 | |
| IUPAC Name* |
5-(hydroxymethyl)deca-3,5,7-triene-2,9-diol
|
|
| SMILES |
CC(O)C=CC=C(C=CC(C)O)CO
|
|
| InChI |
InChI=1S/C11H18O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,9-10,12-14H,8H2,1-2H3/b4-3+,7-6+,11-5-/t9-,10+/m1/s1
|
|
| InChIKey |
HVKCTCNLUGVATM-LMRSRAMHSA-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: | 198.26 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.581 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.782 | MDCK Permeability: | 0.00002640 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.045 |
| Human Intestinal Absorption (HIA): | 0.057 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.452 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.703 | Plasma Protein Binding (PPB): | 24.24% |
| Volume Distribution (VD): | 1.248 | Fu: | 57.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.075 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.761 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.163 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.125 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.235 |
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ADMET: Excretion
| Clearance (CL): | 2.389 | Half-life (T1/2): | 0.856 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.601 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.552 |
| Rat Oral Acute Toxicity: | 0.601 | Maximum Recommended Daily Dose: | 0.93 |
| Skin Sensitization: | 0.96 | Carcinogencity: | 0.348 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.485 |
| Respiratory Toxicity: | 0.891 |
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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 | ||
| ENC005835 |  |
0.609 | D06HZY |  |
0.196 | ||
| ENC005818 |  |
0.609 | D0N3NO |  |
0.181 | ||
| ENC005819 |  |
0.609 | D0S7WX |  |
0.175 | ||
| ENC005840 |  |
0.451 | D0I8FI |  |
0.167 | ||
| ENC005836 |  |
0.423 | D02UFG |  |
0.167 | ||
| ENC005821 |  |
0.382 | D0VM8K |  |
0.164 | ||
| ENC005820 |  |
0.382 | D00WUF |  |
0.161 | ||
| ENC005823 |  |
0.370 | D05ZTH |  |
0.160 | ||
| ENC005822 |  |
0.370 | D08QGD |  |
0.159 | ||
| ENC005837 |  |
0.345 | D0P7EK |  |
0.155 | ||