NPs Basic Information
|
Name |
Xylaric acid D
|
| Molecular Formula | C15H20O5 | |
| IUPAC Name* |
(E)-2-(hydroxymethyl)-3-[(4S,5R)-3-oxo-5-propan-2-yl-4,5,6,7-tetrahydro-1H-2-benzofuran-4-yl]prop-2-enoic acid
|
|
| SMILES |
CC(C)[C@H]1CCC2=C([C@@H]1/C=C(\CO)/C(=O)O)C(=O)OC2
|
|
| InChI |
InChI=1S/C15H20O5/c1-8(2)11-4-3-9-7-20-15(19)13(9)12(11)5-10(6-16)14(17)18/h5,8,11-12,16H,3-4,6-7H2,1-2H3,(H,17,18)/b10-5+/t11-,12-/m1/s1
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|
| InChIKey |
YWASZTJGPFRWMW-VDUSXYPOSA-N
|
|
| Synonyms |
Xylaric acid D; ZINC31161788
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|
| CAS | NA | |
| PubChem CID | 38354723 | |
| 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: | 280.32 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 20 | QED Weighted: | 0.608 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.103 | MDCK Permeability: | 0.00001650 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.058 |
| Human Intestinal Absorption (HIA): | 0.085 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.092 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.121 | Plasma Protein Binding (PPB): | 76.87% |
| Volume Distribution (VD): | 0.967 | Fu: | 15.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.109 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.065 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.267 |
| CYP2D6-inhibitor: | 0.125 | CYP2D6-substrate: | 0.132 |
| CYP3A4-inhibitor: | 0.063 | CYP3A4-substrate: | 0.25 |
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ADMET: Excretion
| Clearance (CL): | 9.417 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.095 |
| Drug-inuced Liver Injury (DILI): | 0.214 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.316 | Maximum Recommended Daily Dose: | 0.269 |
| Skin Sensitization: | 0.836 | Carcinogencity: | 0.83 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.418 |
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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 | ||
| ENC004921 |  |
0.486 | D02IIW |  |
0.247 | ||
| ENC002569 |  |
0.478 | D0S8LV |  |
0.234 | ||
| ENC003998 |  |
0.392 | D0X7JN |  |
0.227 | ||
| ENC004003 |  |
0.388 | D0R2KF |  |
0.221 | ||
| ENC003589 |  |
0.373 | D04CSZ |  |
0.221 | ||
| ENC004919 |  |
0.341 | D04VIS |  |
0.220 | ||
| ENC005090 |  |
0.333 | D06PSS |  |
0.216 | ||
| ENC004062 |  |
0.326 | D0IL7L |  |
0.214 | ||
| ENC003999 |  |
0.319 | D0IX6I |  |
0.214 | ||
| ENC004007 |  |
0.308 | D0H3TD |  |
0.213 | ||