NPs Basic Information
|
Name |
Xylarolide B
|
| Molecular Formula | C13H20O4 | |
| IUPAC Name* |
4-hydroxy-5-methoxy-2-propyl-2,3,4,5-tetrahydrooxecin-10-one
|
|
| SMILES |
CCCC1CC(O)C(OC)C=CC=CC(=O)O1
|
|
| InChI |
InChI=1S/C13H20O4/c1-3-6-10-9-11(14)12(16-2)7-4-5-8-13(15)17-10/h4-5,7-8,10-12,14H,3,6,9H2,1-2H3/b7-4+,8-5-/t10-,11+,12+/m1/s1
|
|
| InChIKey |
DJZRTINDQGTTBI-YAGJQKBUSA-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: | 240.3 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.768 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.477 | MDCK Permeability: | 0.00004260 |
| Pgp-inhibitor: | 0.013 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.538 |
| 30% Bioavailability (F30%): | 0.976 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.979 | Plasma Protein Binding (PPB): | 46.17% |
| Volume Distribution (VD): | 1.008 | Fu: | 45.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.105 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.788 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.734 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.672 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.241 |
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ADMET: Excretion
| Clearance (CL): | 8.192 | Half-life (T1/2): | 0.801 |
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ADMET: Toxicity
| hERG Blockers: | 0.044 | Human Hepatotoxicity (H-HT): | 0.852 |
| Drug-inuced Liver Injury (DILI): | 0.029 | AMES Toxicity: | 0.081 |
| Rat Oral Acute Toxicity: | 0.062 | Maximum Recommended Daily Dose: | 0.949 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.827 |
| Eye Corrosion: | 0.169 | Eye Irritation: | 0.675 |
| Respiratory Toxicity: | 0.801 |
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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 | ||
| ENC005864 |  |
0.717 | D06WTZ |  |
0.257 | ||
| ENC002454 |  |
0.466 | D0H0ND |  |
0.252 | ||
| ENC003241 |  |
0.422 | D0Y7IU |  |
0.220 | ||
| ENC005861 |  |
0.337 | D04QNO |  |
0.220 | ||
| ENC003827 |  |
0.329 | D0R9VR |  |
0.202 | ||
| ENC003826 |  |
0.329 | D02RQU |  |
0.196 | ||
| ENC003825 |  |
0.329 | D0D4IH |  |
0.196 | ||
| ENC001433 |  |
0.328 | D03DIG |  |
0.196 | ||
| ENC006036 |  |
0.321 | D0R2KF |  |
0.195 | ||
| ENC003186 |  |
0.321 | D0S5CH |  |
0.195 | ||