NPs Basic Information
|
Name |
Meyeroguilline D
|
| Molecular Formula | C10H11NO4 | |
| IUPAC Name* |
4,6-dihydroxy-2-(2-hydroxyethyl)-3H-isoindol-1-one
|
|
| SMILES |
C1C2=C(C=C(C=C2O)O)C(=O)N1CCO
|
|
| InChI |
InChI=1S/C10H11NO4/c12-2-1-11-5-8-7(10(11)15)3-6(13)4-9(8)14/h3-4,12-14H,1-2,5H2
|
|
| InChIKey |
BWNNSNNNURILRN-UHFFFAOYSA-N
|
|
| Synonyms |
Meyeroguilline D; CHEMBL4099125
|
|
| CAS | NA | |
| PubChem CID | 137660688 | |
| ChEMBL ID | CHEMBL4099125 |
*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: | 209.2 | ALogp: | -0.4 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 81.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.66 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.159 | MDCK Permeability: | 0.00000804 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.097 |
| Human Intestinal Absorption (HIA): | 0.752 | 20% Bioavailability (F20%): | 0.996 |
| 30% Bioavailability (F30%): | 0.992 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.071 | Plasma Protein Binding (PPB): | 39.72% |
| Volume Distribution (VD): | 1.11 | Fu: | 65.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.088 | CYP1A2-substrate: | 0.084 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.033 | CYP2C9-substrate: | 0.656 |
| CYP2D6-inhibitor: | 0.027 | CYP2D6-substrate: | 0.321 |
| CYP3A4-inhibitor: | 0.027 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 9.119 | Half-life (T1/2): | 0.919 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.142 |
| Drug-inuced Liver Injury (DILI): | 0.151 | AMES Toxicity: | 0.083 |
| Rat Oral Acute Toxicity: | 0.005 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.426 | Carcinogencity: | 0.024 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.062 |
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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 | ||
| ENC003315 |  |
0.661 | D07EXH |  |
0.275 | ||
| ENC003542 |  |
0.600 | D07MGA |  |
0.259 | ||
| ENC002932 |  |
0.480 | D04AIT |  |
0.253 | ||
| ENC002929 |  |
0.382 | D0K8KX |  |
0.247 | ||
| ENC000934 |  |
0.373 | D0YF3X |  |
0.232 | ||
| ENC002875 |  |
0.373 | D02UFG |  |
0.227 | ||
| ENC005862 |  |
0.368 | D0T7OW |  |
0.224 | ||
| ENC001951 |  |
0.367 | D0M8RC |  |
0.221 | ||
| ENC003000 |  |
0.362 | D08HVR |  |
0.219 | ||
| ENC001509 |  |
0.362 | D07MOX |  |
0.217 | ||