NPs Basic Information
|
Name |
diaporthsin G
|
| Molecular Formula | C12H20O4 | |
| IUPAC Name* |
6-(2,6-dimethyl-1,3-dioxan-4-yl)hex-4-enoicacid
|
|
| SMILES |
CC1CC(CC=CCCC(=O)O)OC(C)O1
|
|
| InChI |
InChI=1S/C12H20O4/c1-9-8-11(16-10(2)15-9)6-4-3-5-7-12(13)14/h3-4,9-11H,5-8H2,1-2H3,(H,13,14)/b4-3+/t9-,10?,11+/m1/s1
|
|
| InChIKey |
YXIIDBHYNFLFLH-OPEKUBBNSA-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: | 228.29 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 55.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 16 | QED Weighted: | 0.735 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.832 | MDCK Permeability: | 0.00022668 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.094 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.24 | Plasma Protein Binding (PPB): | 40.43% |
| Volume Distribution (VD): | 0.459 | Fu: | 30.01% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.266 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.526 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.929 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.215 |
| CYP3A4-inhibitor: | 0.011 | CYP3A4-substrate: | 0.076 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.722 | Half-life (T1/2): | 0.831 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.344 |
| Drug-inuced Liver Injury (DILI): | 0.036 | AMES Toxicity: | 0.944 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.178 |
| Skin Sensitization: | 0.564 | Carcinogencity: | 0.802 |
| Eye Corrosion: | 0.075 | Eye Irritation: | 0.879 |
| Respiratory Toxicity: | 0.026 |
——————————————————————————————————————————
*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 | ||
| ENC005374 |  |
0.328 | D03ZFG |  |
0.275 | ||
| ENC001857 |  |
0.279 | D06FEA |  |
0.270 | ||
| ENC005269 |  |
0.277 | D09SRR |  |
0.266 | ||
| ENC001642 |  |
0.276 | D07PCI |  |
0.239 | ||
| ENC000639 |  |
0.265 | D04RGA |  |
0.231 | ||
| ENC005375 |  |
0.261 | D0V0IX |  |
0.226 | ||
| ENC005381 |  |
0.254 | D0H2YX |  |
0.221 | ||
| ENC001554 |  |
0.254 | D05ZTH |  |
0.221 | ||
| ENC002465 |  |
0.244 | D0UE9X |  |
0.217 | ||
| ENC005382 |  |
0.243 | D0EP8X |  |
0.216 | ||