NPs Basic Information
|
Name |
xylariasin B
|
| Molecular Formula | C30H37NO5 | |
| IUPAC Name* |
(16-benzyl-7-hydroxy-5,7,13,14-tetramethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl)acetate
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|
| SMILES |
CC(=O)OC1C=CC(C)C(=O)C(C)(O)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
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|
| InChI |
InChI=1S/C30H37NO5/c1-18-13-14-25(36-21(4)32)30-23(12-9-15-29(5,35)27(18)33)16-19(2)20(3)26(30)24(31-28(30)34)17-22-10-7-6-8-11-22/h6-14,16,18,20,23-26,35H,15,17H2,1-5H3,(H,31,34)/b12-9+,14-13+/t18-,20-,23+,24+,25-,26+,29+,30-/m1/s1
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|
| InChIKey |
RRHHSPRDXCICHI-VZDZBBHGSA-N
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|
| Synonyms |
NA
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|
| 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: | 491.63 | ALogp: | 3.9 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 92.7 | Aromatic Rings: | 4 |
| Heavy Atoms: | 36 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.788 | MDCK Permeability: | 0.00003720 |
| Pgp-inhibitor: | 0.978 | Pgp-substrate: | 0.072 |
| Human Intestinal Absorption (HIA): | 0.049 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 95.44% |
| Volume Distribution (VD): | 2.054 | Fu: | 5.69% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.03 | CYP1A2-substrate: | 0.147 |
| CYP2C19-inhibitor: | 0.343 | CYP2C19-substrate: | 0.599 |
| CYP2C9-inhibitor: | 0.358 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.115 | CYP2D6-substrate: | 0.107 |
| CYP3A4-inhibitor: | 0.934 | CYP3A4-substrate: | 0.664 |
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ADMET: Excretion
| Clearance (CL): | 8.68 | Half-life (T1/2): | 0.065 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.024 |
| Drug-inuced Liver Injury (DILI): | 0.833 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.669 | Maximum Recommended Daily Dose: | 0.308 |
| Skin Sensitization: | 0.021 | Carcinogencity: | 0.047 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.947 |
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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 | ||
| ENC004444 |  |
0.800 | D01TSI |  |
0.283 | ||
| ENC005439 |  |
0.798 | D0V3ZA |  |
0.276 | ||
| ENC001922 |  |
0.750 | D09NNH |  |
0.268 | ||
| ENC004542 |  |
0.737 | D0SP3D |  |
0.268 | ||
| ENC005441 |  |
0.735 | D0W7RJ |  |
0.265 | ||
| ENC005442 |  |
0.689 | D0E9KA |  |
0.257 | ||
| ENC003300 |  |
0.623 | D0R1BD |  |
0.256 | ||
| ENC004026 |  |
0.613 | D06CWH |  |
0.253 | ||
| ENC002828 |  |
0.605 | D0A5LH |  |
0.250 | ||
| ENC004341 |  |
0.593 | D0O5WP |  |
0.249 | ||