NPs Basic Information
|
Name |
Demethylharzianic acid
|
| Molecular Formula | C18H25NO6 | |
| IUPAC Name* |
2-hydroxy-2-[[(4E)-4-[(2E,4E)-1-hydroxyocta-2,4-dienylidene]-3,5-dioxopyrrolidin-2-yl]methyl]-3-methylbutanoic acid
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|
| SMILES |
CCC/C=C/C=C/C(=C\1/C(=O)C(NC1=O)CC(C(C)C)(C(=O)O)O)/O
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|
| InChI |
InChI=1S/C18H25NO6/c1-4-5-6-7-8-9-13(20)14-15(21)12(19-16(14)22)10-18(25,11(2)3)17(23)24/h6-9,11-12,20,25H,4-5,10H2,1-3H3,(H,19,22)(H,23,24)/b7-6+,9-8+,14-13+
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|
| InChIKey |
KFPNOBOIRHFOMC-DPDQWBGVSA-N
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|
| Synonyms |
Demethylharzianic acid; Demethyl-harzianic acid
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|
| CAS | NA | |
| PubChem CID | 54719861 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 351.4 | ALogp: | 2.9 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 124.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 25 | QED Weighted: | 0.23 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.421 | MDCK Permeability: | 0.00001220 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.045 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.044 | Plasma Protein Binding (PPB): | 95.79% |
| Volume Distribution (VD): | 0.513 | Fu: | 2.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.048 | CYP1A2-substrate: | 0.122 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.101 | CYP2C9-substrate: | 0.749 |
| CYP2D6-inhibitor: | 0.094 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.171 |
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ADMET: Excretion
| Clearance (CL): | 0.861 | Half-life (T1/2): | 0.812 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.438 |
| Drug-inuced Liver Injury (DILI): | 0.888 | AMES Toxicity: | 0.006 |
| Rat Oral Acute Toxicity: | 0.279 | Maximum Recommended Daily Dose: | 0.879 |
| Skin Sensitization: | 0.722 | Carcinogencity: | 0.603 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.842 |
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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 | ||
| ENC003675 |  |
0.718 | D0N3NO |  |
0.239 | ||
| ENC002817 |  |
0.313 | D06FEA |  |
0.216 | ||
| ENC002025 |  |
0.286 | D0F0YZ |  |
0.213 | ||
| ENC004530 |  |
0.275 | D0R6BR |  |
0.213 | ||
| ENC003249 |  |
0.274 | D00SJE |  |
0.207 | ||
| ENC005202 |  |
0.273 | D00MYT |  |
0.200 | ||
| ENC005385 |  |
0.273 | D06NSA |  |
0.194 | ||
| ENC002728 |  |
0.273 | D0A4JK |  |
0.193 | ||
| ENC004535 |  |
0.272 | D0W5BS |  |
0.190 | ||
| ENC004536 |  |
0.272 | D0ZI4H |  |
0.189 | ||