NPs Basic Information
|
Name |
Chaetoquadrin D
|
| Molecular Formula | C16H19NO7S | |
| IUPAC Name* |
N-[2-[(5-hydroxy-7-methoxy-2-methyl-4-oxochromen-6-yl)methylsulfonyl]ethyl]acetamide
|
|
| SMILES |
CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)CS(=O)(=O)CCNC(=O)C)O
|
|
| InChI |
InChI=1S/C16H19NO7S/c1-9-6-12(19)15-14(24-9)7-13(23-3)11(16(15)20)8-25(21,22)5-4-17-10(2)18/h6-7,20H,4-5,8H2,1-3H3,(H,17,18)
|
|
| InChIKey |
OAZAJOMBGGJIBB-UHFFFAOYSA-N
|
|
| Synonyms |
Chaetoquadrin D
|
|
| CAS | NA | |
| PubChem CID | 11726571 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 369.4 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 127.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.786 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.833 | MDCK Permeability: | 0.00000612 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.993 |
| Human Intestinal Absorption (HIA): | 0.461 | 20% Bioavailability (F20%): | 0.661 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.135 | Plasma Protein Binding (PPB): | 38.97% |
| Volume Distribution (VD): | 1.354 | Fu: | 60.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.08 | CYP1A2-substrate: | 0.862 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.718 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.526 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.052 | CYP3A4-substrate: | 0.63 |
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ADMET: Excretion
| Clearance (CL): | 3.347 | Half-life (T1/2): | 0.924 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.927 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.014 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.036 | Carcinogencity: | 0.015 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.037 |
| Respiratory Toxicity: | 0.025 |
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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 | ||
| ENC004732 |  |
0.569 | D06GCK |  |
0.308 | ||
| ENC002207 |  |
0.569 | D0G4KG |  |
0.290 | ||
| ENC001417 |  |
0.568 | D02LCR |  |
0.286 | ||
| ENC001495 |  |
0.528 | D0GC2M |  |
0.284 | ||
| ENC003982 |  |
0.472 | D03ELL |  |
0.274 | ||
| ENC006031 |  |
0.429 | D07ESC |  |
0.273 | ||
| ENC000962 |  |
0.420 | D0AN7B |  |
0.264 | ||
| ENC001518 |  |
0.408 | D08VYV |  |
0.260 | ||
| ENC002811 |  |
0.402 | D0O6KE |  |
0.255 | ||
| ENC003878 |  |
0.381 | D06FVX |  |
0.250 | ||