NPs Basic Information
|
Name |
xylariahgin D
|
| Molecular Formula | C11H14O4 | |
| IUPAC Name* |
6-(4-ethyl-5-oxooxolan-2-yl)-2,3-dihydropyran-4-one
|
|
| SMILES |
CCC1CC(C2=CC(=O)CCO2)OC1=O
|
|
| InChI |
InChI=1S/C11H14O4/c1-2-7-5-10(15-11(7)13)9-6-8(12)3-4-14-9/h6-7,10H,2-5H2,1H3/t7-,10+/m0/s1
|
|
| InChIKey |
CGRYWGGBWGAUCA-OIBJUYFYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 210.23 | ALogp: | 1.2 |
| HBD: | 0 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 52.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.65 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.718 | MDCK Permeability: | 0.00002520 |
| Pgp-inhibitor: | 0.196 | Pgp-substrate: | 0.021 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.178 |
| 30% Bioavailability (F30%): | 0.591 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.641 | Plasma Protein Binding (PPB): | 44.70% |
| Volume Distribution (VD): | 0.678 | Fu: | 74.41% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.061 | CYP1A2-substrate: | 0.113 |
| CYP2C19-inhibitor: | 0.07 | CYP2C19-substrate: | 0.376 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.141 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.171 |
| CYP3A4-inhibitor: | 0.089 | CYP3A4-substrate: | 0.367 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 9.321 | Half-life (T1/2): | 0.886 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.053 |
| Drug-inuced Liver Injury (DILI): | 0.25 | AMES Toxicity: | 0.783 |
| Rat Oral Acute Toxicity: | 0.021 | Maximum Recommended Daily Dose: | 0.038 |
| Skin Sensitization: | 0.938 | Carcinogencity: | 0.165 |
| Eye Corrosion: | 0.995 | Eye Irritation: | 0.985 |
| Respiratory Toxicity: | 0.861 |
——————————————————————————————————————————
*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 | ||
| ENC005450 |  |
0.474 | D0Q5MQ |  |
0.253 | ||
| ENC003771 |  |
0.333 | D0U0KW |  |
0.228 | ||
| ENC005108 |  |
0.280 | D0Z8AA |  |
0.227 | ||
| ENC001280 |  |
0.280 | D0G6AB |  |
0.224 | ||
| ENC004122 |  |
0.270 | D06HLY |  |
0.217 | ||
| ENC002321 |  |
0.264 | D0K7LU |  |
0.213 | ||
| ENC004782 |  |
0.264 | D0F2AK |  |
0.211 | ||
| ENC006136 |  |
0.246 | D0CL9S |  |
0.205 | ||
| ENC005203 |  |
0.241 | D0G8BV |  |
0.205 | ||
| ENC001928 |  |
0.241 | D07NCN |  |
0.203 | ||