NPs Basic Information
|
Name |
Meyeroguilline A
|
| Molecular Formula | C13H15NO5 | |
| IUPAC Name* |
5-(5,7-dihydroxy-3-oxo-1H-isoindol-2-yl)pentanoic acid
|
|
| SMILES |
C1C2=C(C=C(C=C2O)O)C(=O)N1CCCCC(=O)O
|
|
| InChI |
InChI=1S/C13H15NO5/c15-8-5-9-10(11(16)6-8)7-14(13(9)19)4-2-1-3-12(17)18/h5-6,15-16H,1-4,7H2,(H,17,18)
|
|
| InChIKey |
HMZRYPLRIDLTNP-UHFFFAOYSA-N
|
|
| Synonyms |
Meyeroguilline A; CHEMBL4060761
|
|
| CAS | NA | |
| PubChem CID | 122214820 | |
| ChEMBL ID | CHEMBL4060761 |
*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: | 265.26 | ALogp: | 0.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.705 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.734 | MDCK Permeability: | 0.00000779 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.095 |
| Human Intestinal Absorption (HIA): | 0.67 | 20% Bioavailability (F20%): | 0.967 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.068 | Plasma Protein Binding (PPB): | 60.25% |
| Volume Distribution (VD): | 0.452 | Fu: | 38.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.045 | CYP1A2-substrate: | 0.075 |
| CYP2C19-inhibitor: | 0.037 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.059 | CYP2C9-substrate: | 0.701 |
| CYP2D6-inhibitor: | 0.07 | CYP2D6-substrate: | 0.201 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.022 |
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ADMET: Excretion
| Clearance (CL): | 5.879 | Half-life (T1/2): | 0.937 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.109 |
| Drug-inuced Liver Injury (DILI): | 0.091 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.004 | Maximum Recommended Daily Dose: | 0.036 |
| Skin Sensitization: | 0.107 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.049 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
| ENC003542 |  |
0.783 | D0FD0H |  |
0.267 | ||
| ENC003550 |  |
0.661 | D0E4WR |  |
0.261 | ||
| ENC003019 |  |
0.423 | D0EP8X |  |
0.250 | ||
| ENC004250 |  |
0.408 | D09QEI |  |
0.247 | ||
| ENC002047 |  |
0.397 | D06CVT |  |
0.243 | ||
| ENC002932 |  |
0.393 | D0O1UZ |  |
0.237 | ||
| ENC004672 |  |
0.389 | D08HVR |  |
0.236 | ||
| ENC000571 |  |
0.359 | D01CYA |  |
0.234 | ||
| ENC002370 |  |
0.358 | D0UU9Y |  |
0.231 | ||
| ENC002935 |  |
0.354 | D0BA6T |  |
0.230 | ||