NPs Basic Information
|
Name |
Xylariaopyrone E
|
| Molecular Formula | C13H16O5 | |
| IUPAC Name* |
4-methoxy-6-(3-methyl-2,8-dioxabicyclo[3.2.1]octan-1-yl)pyran-2-one
|
|
| SMILES |
COc1cc(C23CCC(CC(C)O2)O3)oc(=O)c1
|
|
| InChI |
InChI=1S/C13H16O5/c1-8-5-9-3-4-13(17-8,18-9)11-6-10(15-2)7-12(14)16-11/h6-9H,3-5H2,1-2H3/t8-,9-,13-/m1/s1
|
|
| InChIKey |
XGMWTJTUFKVGNT-JRKPZEMJSA-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: | 252.27 | ALogp: | 1.8 |
| HBD: | 0 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 57.9 | Aromatic Rings: | 3 |
| Heavy Atoms: | 18 | QED Weighted: | 0.808 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.647 | MDCK Permeability: | 0.00003710 |
| Pgp-inhibitor: | 0.907 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.963 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.243 | Plasma Protein Binding (PPB): | 51.17% |
| Volume Distribution (VD): | 1.387 | Fu: | 18.15% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.927 |
| CYP2C19-inhibitor: | 0.116 | CYP2C19-substrate: | 0.911 |
| CYP2C9-inhibitor: | 0.042 | CYP2C9-substrate: | 0.202 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.89 |
| CYP3A4-inhibitor: | 0.036 | CYP3A4-substrate: | 0.712 |
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ADMET: Excretion
| Clearance (CL): | 14.845 | Half-life (T1/2): | 0.563 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.604 |
| Drug-inuced Liver Injury (DILI): | 0.556 | AMES Toxicity: | 0.45 |
| Rat Oral Acute Toxicity: | 0.206 | Maximum Recommended Daily Dose: | 0.66 |
| Skin Sensitization: | 0.421 | Carcinogencity: | 0.881 |
| Eye Corrosion: | 0.059 | Eye Irritation: | 0.597 |
| Respiratory Toxicity: | 0.106 |
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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 | ||
| ENC006020 |  |
0.486 | D09OBB |  |
0.239 | ||
| ENC002869 |  |
0.377 | D0X5KF |  |
0.226 | ||
| ENC006021 |  |
0.375 | D05GKD |  |
0.224 | ||
| ENC005762 |  |
0.363 | D0J1ML |  |
0.221 | ||
| ENC002315 |  |
0.344 | D0K7LU |  |
0.220 | ||
| ENC002738 |  |
0.344 | D0A2AJ |  |
0.217 | ||
| ENC002737 |  |
0.333 | D03SKD |  |
0.208 | ||
| ENC005763 |  |
0.329 | D0R9VR |  |
0.207 | ||
| ENC002656 |  |
0.328 | D0S3WH |  |
0.202 | ||
| ENC002736 |  |
0.324 | D0L1JW |  |
0.202 | ||