NPs Basic Information
|
Name |
Deoxysporothric acid
|
| Molecular Formula | C13H20O4 | |
| IUPAC Name* |
2-[(3R,5R)-5-hexyl-2-oxooxolan-3-yl]prop-2-enoic acid
|
|
| SMILES |
CCCCCC[C@@H]1C[C@@H](C(=O)O1)C(=C)C(=O)O
|
|
| InChI |
InChI=1S/C13H20O4/c1-3-4-5-6-7-10-8-11(13(16)17-10)9(2)12(14)15/h10-11H,2-8H2,1H3,(H,14,15)/t10-,11-/m1/s1
|
|
| InChIKey |
RHVCCGGUZCFSLF-GHMZBOCLSA-N
|
|
| Synonyms |
Deoxysporothric acid; CHEMBL4171092
|
|
| CAS | NA | |
| PubChem CID | 139589830 | |
| ChEMBL ID | CHEMBL4171092 |
*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: | 240.29 | ALogp: | 3.3 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.421 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.88 | MDCK Permeability: | 0.00002670 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.022 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.109 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.138 | Plasma Protein Binding (PPB): | 98.30% |
| Volume Distribution (VD): | 0.239 | Fu: | 2.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.057 | CYP1A2-substrate: | 0.847 |
| CYP2C19-inhibitor: | 0.027 | CYP2C19-substrate: | 0.608 |
| CYP2C9-inhibitor: | 0.385 | CYP2C9-substrate: | 0.972 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.161 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 0.972 | Half-life (T1/2): | 0.874 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.231 |
| Drug-inuced Liver Injury (DILI): | 0.935 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.919 | Maximum Recommended Daily Dose: | 0.049 |
| Skin Sensitization: | 0.4 | Carcinogencity: | 0.271 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.055 |
| Respiratory Toxicity: | 0.402 |
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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 | ||
 |
D03ZJE |  |
0.313 | ||||
|
D0I4DQ |  |
0.307 | ||||
|
D0XN8C |  |
0.296 | ||||
|
D00CTS |  |
0.290 | ||||
|
D0AY9Q |  |
0.275 | ||||
|
D0V0IX |  |
0.275 | ||||
|
D09SRR |  |
0.274 | ||||
|
D06FEA |  |
0.264 | ||||
|
D09ANG |  |
0.263 | ||||
|
D0N3NO |  |
0.263 | ||||