NPs Basic Information
|
Name |
Myrothin C
|
| Molecular Formula | C11H20O3 | |
| IUPAC Name* |
2-propylocta-3,5-diene-1,2,7-triol
|
|
| SMILES |
CCCC(O)(C=CC=CC(C)O)CO
|
|
| InChI |
InChI=1S/C11H20O3/c1-3-7-11(14,9-12)8-5-4-6-10(2)13/h4-6,8,10,12-14H,3,7,9H2,1-2H3/b6-4+,8-5+/t10-,11-/m1/s1
|
|
| InChIKey |
SQMVYBWCHZJFOF-KWDYXOOLSA-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: | 200.28 | ALogp: | 1.0 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 60.7 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.568 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.397 | MDCK Permeability: | 0.00002800 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.027 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.049 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.978 | Plasma Protein Binding (PPB): | 26.09% |
| Volume Distribution (VD): | 1.681 | Fu: | 51.49% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.285 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.767 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.218 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.082 |
| CYP3A4-inhibitor: | 0.033 | CYP3A4-substrate: | 0.272 |
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ADMET: Excretion
| Clearance (CL): | 5.366 | Half-life (T1/2): | 0.687 |
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ADMET: Toxicity
| hERG Blockers: | 0.04 | Human Hepatotoxicity (H-HT): | 0.337 |
| Drug-inuced Liver Injury (DILI): | 0.012 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.505 | Maximum Recommended Daily Dose: | 0.929 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.518 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.411 |
| Respiratory Toxicity: | 0.863 |
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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 | ||
| ENC005838 |  |
0.609 | D07SJT |  |
0.210 | ||
| ENC005839 |  |
0.345 | D0N3NO |  |
0.194 | ||
| ENC005840 |  |
0.321 | D03ZFN |  |
0.188 | ||
| ENC003778 |  |
0.298 | D07PCI |  |
0.185 | ||
| ENC005835 |  |
0.298 | D08SJZ |  |
0.181 | ||
| ENC005836 |  |
0.298 | D06FEA |  |
0.178 | ||
| ENC005818 |  |
0.276 | D04RGA |  |
0.178 | ||
| ENC005819 |  |
0.276 | D03VZH |  |
0.176 | ||
| ENC002791 |  |
0.265 | D05PLH |  |
0.167 | ||
| ENC001725 |  |
0.255 | D0Y3KG |  |
0.167 | ||