NPs Basic Information
|
Name |
Rhizopycnis acid A
|
| Molecular Formula | C13H14O5 | |
| IUPAC Name* |
3-[(E)-3-carboxybut-2-enyl]-4-methoxybenzoic acid
|
|
| SMILES |
C/C(=C\CC1=C(C=CC(=C1)C(=O)O)OC)/C(=O)O
|
|
| InChI |
InChI=1S/C13H14O5/c1-8(12(14)15)3-4-9-7-10(13(16)17)5-6-11(9)18-2/h3,5-7H,4H2,1-2H3,(H,14,15)(H,16,17)/b8-3+
|
|
| InChIKey |
CWIVEQOQXVICHY-FPYGCLRLSA-N
|
|
| Synonyms |
Rhizopycnis acid A
|
|
| CAS | NA | |
| PubChem CID | 146684111 | |
| 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: | 250.25 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.785 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.429 | MDCK Permeability: | 0.00001370 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.005 |
| Human Intestinal Absorption (HIA): | 0.113 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.018 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.326 | Plasma Protein Binding (PPB): | 91.30% |
| Volume Distribution (VD): | 0.187 | Fu: | 4.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.101 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.044 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.195 |
| CYP2D6-inhibitor: | 0.013 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.047 | CYP3A4-substrate: | 0.029 |
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ADMET: Excretion
| Clearance (CL): | 1.626 | Half-life (T1/2): | 0.943 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.15 |
| Drug-inuced Liver Injury (DILI): | 0.787 | AMES Toxicity: | 0.003 |
| Rat Oral Acute Toxicity: | 0.115 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.173 | Carcinogencity: | 0.025 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.815 |
| Respiratory Toxicity: | 0.465 |
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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 | ||
| ENC004158 |  |
0.600 | D0E9CD |  |
0.322 | ||
| ENC004987 |  |
0.544 | D0GY5Z |  |
0.317 | ||
| ENC001090 |  |
0.544 | D0E6OC |  |
0.307 | ||
| ENC005264 |  |
0.516 | D02XJY |  |
0.293 | ||
| ENC000296 |  |
0.481 | D0N1FS |  |
0.274 | ||
| ENC004349 |  |
0.422 | D06TNL |  |
0.273 | ||
| ENC000764 |  |
0.406 | D0R1RS |  |
0.272 | ||
| ENC004350 |  |
0.385 | D0C6OQ |  |
0.271 | ||
| ENC004700 |  |
0.384 | D09BHB |  |
0.266 | ||
| ENC000777 |  |
0.383 | D02AQY |  |
0.265 | ||