NPs Basic Information
|
Name |
Myrothin D
|
| Molecular Formula | C11H18O3 | |
| IUPAC Name* |
7-hydroxy-7-(hydroxymethyl)deca-3,5-dien-2-one
|
|
| SMILES |
CCCC(O)(C=CC=CC(C)=O)CO
|
|
| InChI |
InChI=1S/C11H18O3/c1-3-7-11(14,9-12)8-5-4-6-10(2)13/h4-6,8,12,14H,3,7,9H2,1-2H3/b6-4+,8-5+/t11-/m1/s1
|
|
| InChIKey |
JKTPBCMLMGVJCM-FQJFIYDMSA-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: | 1.2 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.5 | Aromatic Rings: | 0 |
| Heavy Atoms: | 14 | QED Weighted: | 0.504 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.343 | MDCK Permeability: | 0.00002590 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.002 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.997 | Plasma Protein Binding (PPB): | 64.40% |
| Volume Distribution (VD): | 0.846 | Fu: | 32.72% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.545 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.623 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.122 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.088 |
| CYP3A4-inhibitor: | 0.018 | CYP3A4-substrate: | 0.284 |
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ADMET: Excretion
| Clearance (CL): | 5.853 | Half-life (T1/2): | 0.752 |
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ADMET: Toxicity
| hERG Blockers: | 0.036 | Human Hepatotoxicity (H-HT): | 0.343 |
| Drug-inuced Liver Injury (DILI): | 0.026 | AMES Toxicity: | 0.646 |
| Rat Oral Acute Toxicity: | 0.916 | Maximum Recommended Daily Dose: | 0.924 |
| Skin Sensitization: | 0.956 | Carcinogencity: | 0.826 |
| Eye Corrosion: | 0.031 | Eye Irritation: | 0.813 |
| Respiratory Toxicity: | 0.933 |
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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 | ||
| ENC005837 |  |
0.609 | D0Y3KG |  |
0.212 | ||
| ENC005835 |  |
0.345 | D07SJT |  |
0.210 | ||
| ENC004396 |  |
0.322 | D07PCI |  |
0.208 | ||
| ENC001668 |  |
0.314 | D0Y4AW |  |
0.206 | ||
| ENC001463 |  |
0.306 | D0EP8X |  |
0.196 | ||
| ENC005738 |  |
0.294 | D05PLH |  |
0.183 | ||
| ENC003253 |  |
0.293 | D09KDV |  |
0.182 | ||
| ENC005836 |  |
0.276 | D09ANG |  |
0.181 | ||
| ENC003005 |  |
0.276 | D0N3NO |  |
0.181 | ||
| ENC003891 |  |
0.275 | D08SJZ |  |
0.181 | ||