NPs Basic Information
|
Name |
Xylarianin D
|
| Molecular Formula | C12H20O5 | |
| IUPAC Name* |
5-hydroxy-2-(1-methoxy-1-oxopropan-2-yl)oct-2-enoicacid
|
|
| SMILES |
CCCC(O)CC=C(C(=O)O)C(C)C(=O)OC
|
|
| InChI |
InChI=1S/C12H20O5/c1-4-5-9(13)6-7-10(11(14)15)8(2)12(16)17-3/h7-9,13H,4-6H2,1-3H3,(H,14,15)/b10-7+/t8-,9-/m1/s1
|
|
| InChIKey |
GQXBOLBBLRNNHC-HYADTZSISA-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: | 244.29 | ALogp: | 1.4 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 17 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.012 | MDCK Permeability: | 0.00006980 |
| Pgp-inhibitor: | 0.023 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.036 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.943 | Plasma Protein Binding (PPB): | 39.36% |
| Volume Distribution (VD): | 0.333 | Fu: | 67.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.014 | CYP1A2-substrate: | 0.354 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.104 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.912 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.212 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.04 |
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ADMET: Excretion
| Clearance (CL): | 7.832 | Half-life (T1/2): | 0.931 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.16 |
| Drug-inuced Liver Injury (DILI): | 0.634 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.03 |
| Skin Sensitization: | 0.051 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.377 | Eye Irritation: | 0.453 |
| Respiratory Toxicity: | 0.041 |
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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 | ||
| ENC002991 |  |
0.623 | D0Y3KG |  |
0.273 | ||
| ENC005933 |  |
0.517 | D03KYG |  |
0.264 | ||
| ENC005324 |  |
0.456 | D03LGY |  |
0.260 | ||
| ENC004866 |  |
0.456 | D0ZI4H |  |
0.255 | ||
| ENC001885 |  |
0.456 | D07WXE |  |
0.242 | ||
| ENC004920 |  |
0.383 | D07SJT |  |
0.242 | ||
| ENC003534 |  |
0.362 | D0HD9K |  |
0.239 | ||
| ENC000890 |  |
0.358 | D02RQU |  |
0.238 | ||
| ENC000889 |  |
0.333 | D0I5HV |  |
0.234 | ||
| ENC000833 |  |
0.327 | D00ENY |  |
0.232 | ||