NPs Basic Information
|
Name |
xylariasin C
|
| Molecular Formula | C30H39NO4 | |
| IUPAC Name* |
(16-benzyl-6-hydroxy-5,7,13,14-tetramethyl-18-oxo-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)CC=CC2C=C(C)C(C)C3C(Cc4ccccc4)NC(=O)C213
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|
| InChI |
InChI=1S/C30H39NO4/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/h6-9,11-16,18-19,21,24-28,33H,10,17H2,1-5H3,(H,31,34)/b13-9+,15-14+/t18-,19-,21+,24-,25-,26+,27-,28+,30+/m0/s1
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|
| InChIKey |
JODZJYPJHUCATK-NWKCHZKFSA-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: | 477.65 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 75.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 35 | QED Weighted: | 0.47 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00003490 |
| Pgp-inhibitor: | 0.689 | Pgp-substrate: | 0.051 |
| Human Intestinal Absorption (HIA): | 0.11 | 20% Bioavailability (F20%): | 0.027 |
| 30% Bioavailability (F30%): | 0.026 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.799 | Plasma Protein Binding (PPB): | 96.36% |
| Volume Distribution (VD): | 1.394 | Fu: | 2.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.126 |
| CYP2C19-inhibitor: | 0.248 | CYP2C19-substrate: | 0.616 |
| CYP2C9-inhibitor: | 0.229 | CYP2C9-substrate: | 0.116 |
| CYP2D6-inhibitor: | 0.089 | CYP2D6-substrate: | 0.438 |
| CYP3A4-inhibitor: | 0.854 | CYP3A4-substrate: | 0.644 |
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ADMET: Excretion
| Clearance (CL): | 6.232 | Half-life (T1/2): | 0.029 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.013 |
| Drug-inuced Liver Injury (DILI): | 0.44 | AMES Toxicity: | 0.121 |
| Rat Oral Acute Toxicity: | 0.423 | Maximum Recommended Daily Dose: | 0.469 |
| Skin Sensitization: | 0.015 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.007 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC004542 |  |
0.798 | D0FX2Q |  |
0.243 | ||
| ENC005439 |  |
0.796 | D0TB8C |  |
0.243 | ||
| ENC001922 |  |
0.748 | D01TSI |  |
0.243 | ||
| ENC004444 |  |
0.735 | D0G1VX |  |
0.241 | ||
| ENC005440 |  |
0.735 | D06CWH |  |
0.241 | ||
| ENC003300 |  |
0.647 | D0R1BD |  |
0.240 | ||
| ENC004341 |  |
0.644 | D0D4PB |  |
0.237 | ||
| ENC006059 |  |
0.644 | D04ITO |  |
0.236 | ||
| ENC004745 |  |
0.633 | D09NNH |  |
0.236 | ||
| ENC005442 |  |
0.631 | D0OB1J |  |
0.236 | ||