NPs Basic Information
|
Name |
xylariasin A
|
| Molecular Formula | C30H37NO4 | |
| IUPAC Name* |
(16-benzyl-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl)acetate
|
|
| SMILES |
CC(=O)OC1C=CC(C)C(=O)C(C)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
|
|
| InChI |
InChI=1S/C30H37NO4/c1-18-10-9-13-24-16-20(3)21(4)27-25(17-23-11-7-6-8-12-23)31-29(34)30(24,27)26(35-22(5)32)15-14-19(2)28(18)33/h6-9,11-16,18-19,21,24-27H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,21+,24-,25-,26+,27-,30+/m0/s1
|
|
| InChIKey |
HEMXQQRRRWXXRD-PGVKVVDWSA-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: | 475.63 | ALogp: | 4.8 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 35 | QED Weighted: | 0.48 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.696 | MDCK Permeability: | 0.00003260 |
| Pgp-inhibitor: | 0.966 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.008 |
| 30% Bioavailability (F30%): | 0.01 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.883 | Plasma Protein Binding (PPB): | 97.28% |
| Volume Distribution (VD): | 1.715 | Fu: | 2.66% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.053 | CYP1A2-substrate: | 0.125 |
| CYP2C19-inhibitor: | 0.735 | CYP2C19-substrate: | 0.333 |
| CYP2C9-inhibitor: | 0.737 | CYP2C9-substrate: | 0.082 |
| CYP2D6-inhibitor: | 0.273 | CYP2D6-substrate: | 0.276 |
| CYP3A4-inhibitor: | 0.948 | CYP3A4-substrate: | 0.636 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 8.144 | Half-life (T1/2): | 0.053 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.036 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.53 | Maximum Recommended Daily Dose: | 0.526 |
| Skin Sensitization: | 0.023 | Carcinogencity: | 0.023 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.965 |
——————————————————————————————————————————
*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 | ||
| ENC004444 |  |
0.798 | D01TSI |  |
0.257 | ||
| ENC005440 |  |
0.798 | D09NNH |  |
0.250 | ||
| ENC005441 |  |
0.796 | D0V3ZA |  |
0.250 | ||
| ENC003300 |  |
0.766 | D0OB1J |  |
0.245 | ||
| ENC004542 |  |
0.735 | D0IN7I |  |
0.245 | ||
| ENC001922 |  |
0.732 | D0T0KA |  |
0.244 | ||
| ENC002828 |  |
0.728 | D0SP3D |  |
0.243 | ||
| ENC005442 |  |
0.686 | D0TB8C |  |
0.243 | ||
| ENC002622 |  |
0.670 | D0G1VX |  |
0.241 | ||
| ENC006059 |  |
0.630 | D0W7RJ |  |
0.241 | ||