NPs Basic Information
|
Name |
Dechloromaldoxin
|
| Molecular Formula | C17H14O8 | |
| IUPAC Name* |
methyl 5-hydroxy-3'-methoxy-7-methyl-4,5'-dioxospiro[1,3-benzodioxine-2,6'-cyclohexa-1,3-diene]-1'-carboxylate
|
|
| SMILES |
CC1=CC(=C2C(=C1)OC3(C(=CC(=CC3=O)OC)C(=O)OC)OC2=O)O
|
|
| InChI |
InChI=1S/C17H14O8/c1-8-4-11(18)14-12(5-8)24-17(25-16(14)21)10(15(20)23-3)6-9(22-2)7-13(17)19/h4-7,18H,1-3H3
|
|
| InChIKey |
YHXYUFVUDCUDMZ-UHFFFAOYSA-N
|
|
| Synonyms |
Dechloromaldoxin
|
|
| CAS | NA | |
| PubChem CID | 101956977 | |
| 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: | 346.3 | ALogp: | 2.2 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 108.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.805 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.106 | MDCK Permeability: | 0.00002820 |
| Pgp-inhibitor: | 0.161 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.501 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.651 | Plasma Protein Binding (PPB): | 85.96% |
| Volume Distribution (VD): | 0.736 | Fu: | 12.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.909 | CYP1A2-substrate: | 0.771 |
| CYP2C19-inhibitor: | 0.547 | CYP2C19-substrate: | 0.837 |
| CYP2C9-inhibitor: | 0.547 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.187 | CYP2D6-substrate: | 0.119 |
| CYP3A4-inhibitor: | 0.664 | CYP3A4-substrate: | 0.584 |
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ADMET: Excretion
| Clearance (CL): | 3.44 | Half-life (T1/2): | 0.59 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.974 |
| Drug-inuced Liver Injury (DILI): | 0.985 | AMES Toxicity: | 0.986 |
| Rat Oral Acute Toxicity: | 0.868 | Maximum Recommended Daily Dose: | 0.915 |
| Skin Sensitization: | 0.913 | Carcinogencity: | 0.606 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.078 |
| Respiratory Toxicity: | 0.711 |
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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 | ||
| ENC004116 |  |
0.704 | D0C1SF |  |
0.267 | ||
| ENC004117 |  |
0.663 | D07MGA |  |
0.265 | ||
| ENC005981 |  |
0.511 | D0G4KG |  |
0.260 | ||
| ENC004059 |  |
0.435 | D06GCK |  |
0.257 | ||
| ENC002743 |  |
0.418 | D0L1JW |  |
0.244 | ||
| ENC006072 |  |
0.409 | D04OSE |  |
0.239 | ||
| ENC003136 |  |
0.409 | D0N1FS |  |
0.237 | ||
| ENC002197 |  |
0.385 | D09DHY |  |
0.233 | ||
| ENC000936 |  |
0.375 | D0A1DH |  |
0.232 | ||
| ENC002375 |  |
0.375 | D08CCE |  |
0.231 | ||