NPs Basic Information
|
Name |
Neoplaether
|
| Molecular Formula | C18H19NO7 | |
| IUPAC Name* |
methyl 2-(2-carbamoyl-3-methoxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
|
|
| SMILES |
CC1=CC(=C(C(=C1)OC2=C(C=C(C=C2OC)O)C(=O)OC)C(=O)N)OC
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|
| InChI |
InChI=1S/C18H19NO7/c1-9-5-12(23-2)15(17(19)21)13(6-9)26-16-11(18(22)25-4)7-10(20)8-14(16)24-3/h5-8,20H,1-4H3,(H2,19,21)
|
|
| InChIKey |
BUADLMMBJTVNFS-UHFFFAOYSA-N
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|
| Synonyms |
Neoplaether; methyl 2-(2-carbamoyl-3-methoxy-5-methyl-phenoxy)-5-hydroxy-3-methoxy-benzoate; Benzoic acid, 2-[2-(aminocarbonyl)-3-methoxy-5-methylphenoxy]-5-hydroxy-3-methoxy-, methyl ester
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|
| CAS | NA | |
| PubChem CID | 16728546 | |
| 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: | 361.3 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 117.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 26 | QED Weighted: | 0.759 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00001390 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.267 |
| Human Intestinal Absorption (HIA): | 0.027 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.173 | Plasma Protein Binding (PPB): | 87.21% |
| Volume Distribution (VD): | 0.931 | Fu: | 12.12% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.898 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.362 | CYP2C19-substrate: | 0.23 |
| CYP2C9-inhibitor: | 0.402 | CYP2C9-substrate: | 0.79 |
| CYP2D6-inhibitor: | 0.461 | CYP2D6-substrate: | 0.622 |
| CYP3A4-inhibitor: | 0.436 | CYP3A4-substrate: | 0.223 |
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ADMET: Excretion
| Clearance (CL): | 9.883 | Half-life (T1/2): | 0.433 |
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ADMET: Toxicity
| hERG Blockers: | 0.041 | Human Hepatotoxicity (H-HT): | 0.055 |
| Drug-inuced Liver Injury (DILI): | 0.477 | AMES Toxicity: | 0.046 |
| Rat Oral Acute Toxicity: | 0.644 | Maximum Recommended Daily Dose: | 0.49 |
| Skin Sensitization: | 0.112 | Carcinogencity: | 0.022 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.05 |
| Respiratory Toxicity: | 0.553 |
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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 | ||
| ENC006015 |  |
0.867 | D09DHY |  |
0.327 | ||
| ENC001522 |  |
0.750 | D06GCK |  |
0.324 | ||
| ENC001490 |  |
0.713 | D02LZB |  |
0.306 | ||
| ENC005978 |  |
0.671 | D0Y7TS |  |
0.306 | ||
| ENC002468 |  |
0.671 | D0AO5H |  |
0.306 | ||
| ENC002526 |  |
0.656 | D0NJ3V |  |
0.306 | ||
| ENC005931 |  |
0.624 | D0A8FB |  |
0.298 | ||
| ENC002663 |  |
0.591 | D01FFA |  |
0.297 | ||
| ENC005977 |  |
0.578 | D0D4HN |  |
0.292 | ||
| ENC005416 |  |
0.576 | D0W7JZ |  |
0.288 | ||