NPs Basic Information
|
Name |
Myrothin A
|
| Molecular Formula | C11H16O3 | |
| IUPAC Name* |
9-hydroxy-6-(hydroxymethyl)deca-3,5,7-trien-2-one
|
|
| SMILES |
CC(=O)C=CC=C(C=CC(C)O)CO
|
|
| InChI |
InChI=1S/C11H16O3/c1-9(13)4-3-5-11(8-12)7-6-10(2)14/h3-7,10,12,14H,8H2,1-2H3/b4-3+,7-6+,11-5-/t10-/m0/s1
|
|
| InChIKey |
WCBFORQQMPZPEQ-AOBYYGGNSA-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: | 196.25 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.516 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.423 | MDCK Permeability: | 0.00002920 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.05 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.039 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 34.56% |
| Volume Distribution (VD): | 1.249 | Fu: | 66.37% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.205 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.46 |
| CYP2C9-inhibitor: | 0.006 | CYP2C9-substrate: | 0.102 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.117 |
| CYP3A4-inhibitor: | 0.044 | CYP3A4-substrate: | 0.238 |
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ADMET: Excretion
| Clearance (CL): | 4.435 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.02 |
| Drug-inuced Liver Injury (DILI): | 0.024 | AMES Toxicity: | 0.472 |
| Rat Oral Acute Toxicity: | 0.11 | Maximum Recommended Daily Dose: | 0.403 |
| Skin Sensitization: | 0.953 | Carcinogencity: | 0.075 |
| Eye Corrosion: | 0.936 | Eye Irritation: | 0.986 |
| Respiratory Toxicity: | 0.92 |
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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 |  |
0.609 | D0S7WX |  |
0.237 | ||
| ENC005836 |  |
0.542 | D02DGU |  |
0.231 | ||
| ENC005818 |  |
0.480 | D00DKK |  |
0.231 | ||
| ENC005819 |  |
0.480 | D0G3PI |  |
0.231 | ||
| ENC005820 |  |
0.357 | D05QDC |  |
0.217 | ||
| ENC005821 |  |
0.357 | D08QGD |  |
0.214 | ||
| ENC005838 |  |
0.345 | D0B1IP |  |
0.202 | ||
| ENC004396 |  |
0.322 | D07SJT |  |
0.190 | ||
| ENC003005 |  |
0.321 | D0A7MY |  |
0.189 | ||
| ENC005822 |  |
0.321 | D0ZK8H |  |
0.188 | ||