NPs Basic Information
|
Name |
Myrothin F
|
| Molecular Formula | C12H18O2 | |
| IUPAC Name* |
4-ethenyldeca-3,5,7-triene-2,9-diol
|
|
| SMILES |
C=CC(C=CC=CC(C)O)=CC(C)O
|
|
| InChI |
InChI=1S/C12H18O2/c1-4-12(9-11(3)14)8-6-5-7-10(2)13/h4-11,13-14H,1H2,2-3H3/b7-5+,8-6+,12-9+/t10-,11+/m1/s1
|
|
| InChIKey |
NCRBITVCMZMGLH-UWJPKYITSA-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: | 194.27 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 2 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 40.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.792 | MDCK Permeability: | 0.00002400 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.125 |
| Human Intestinal Absorption (HIA): | 0.23 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.12 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.833 | Plasma Protein Binding (PPB): | 74.72% |
| Volume Distribution (VD): | 1.274 | Fu: | 32.44% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.052 | CYP1A2-substrate: | 0.078 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.823 |
| CYP2C9-inhibitor: | 0.015 | CYP2C9-substrate: | 0.571 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.468 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.265 |
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ADMET: Excretion
| Clearance (CL): | 5.57 | Half-life (T1/2): | 0.848 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.863 |
| Drug-inuced Liver Injury (DILI): | 0.032 | AMES Toxicity: | 0.93 |
| Rat Oral Acute Toxicity: | 0.877 | Maximum Recommended Daily Dose: | 0.95 |
| Skin Sensitization: | 0.965 | Carcinogencity: | 0.609 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.732 |
| Respiratory Toxicity: | 0.961 |
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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 | ||
| ENC005839 |  |
0.451 | D08QGD |  |
0.159 | ||
| ENC005823 |  |
0.370 | D0N3NO |  |
0.156 | ||
| ENC005534 |  |
0.370 | D0S7WX |  |
0.146 | ||
| ENC005822 |  |
0.370 | D0G3PI |  |
0.143 | ||
| ENC004318 |  |
0.333 | D00DKK |  |
0.143 | ||
| ENC002791 |  |
0.323 | D02DGU |  |
0.143 | ||
| ENC005837 |  |
0.321 | D0H6VY |  |
0.141 | ||
| ENC005835 |  |
0.321 | D00WUF |  |
0.140 | ||
| ENC005818 |  |
0.321 | D0X2MB |  |
0.139 | ||
| ENC005819 |  |
0.321 | D05ZTH |  |
0.135 | ||