NPs Basic Information
|
Name |
Pseudocercone A
|
| Molecular Formula | C19H20O8 | |
| IUPAC Name* |
methyl3-hydroxy-4-(2-hydroxy-6-methoxy-4-methylbenzoyl)-2,5-dimethoxybenzoate
|
|
| SMILES |
COC(=O)c1cc(OC)c(C(=O)c2c(O)cc(C)cc2OC)c(O)c1OC
|
|
| InChI |
InChI=1S/C19H20O8/c1-9-6-11(20)14(12(7-9)24-2)16(21)15-13(25-3)8-10(19(23)27-5)18(26-4)17(15)22/h6-8,20,22H,1-5H3
|
|
| InChIKey |
GIUBGWXZANWKEE-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 376.36 | ALogp: | 2.4 |
| HBD: | 2 | HBA: | 8 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 111.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.584 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.963 | MDCK Permeability: | 0.00001360 |
| Pgp-inhibitor: | 0.112 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.027 | Plasma Protein Binding (PPB): | 89.90% |
| Volume Distribution (VD): | 0.505 | Fu: | 11.03% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.748 | CYP1A2-substrate: | 0.968 |
| CYP2C19-inhibitor: | 0.425 | CYP2C19-substrate: | 0.55 |
| CYP2C9-inhibitor: | 0.669 | CYP2C9-substrate: | 0.777 |
| CYP2D6-inhibitor: | 0.125 | CYP2D6-substrate: | 0.469 |
| CYP3A4-inhibitor: | 0.632 | CYP3A4-substrate: | 0.5 |
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ADMET: Excretion
| Clearance (CL): | 10.82 | Half-life (T1/2): | 0.449 |
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ADMET: Toxicity
| hERG Blockers: | 0.062 | Human Hepatotoxicity (H-HT): | 0.107 |
| Drug-inuced Liver Injury (DILI): | 0.929 | AMES Toxicity: | 0.231 |
| Rat Oral Acute Toxicity: | 0.14 | Maximum Recommended Daily Dose: | 0.464 |
| Skin Sensitization: | 0.074 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.442 |
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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 | ||
| ENC002468 |  |
0.738 | D06GCK |  |
0.396 | ||
| ENC005978 |  |
0.738 | D09DHY |  |
0.357 | ||
| ENC004806 |  |
0.655 | D02LZB |  |
0.336 | ||
| ENC005979 |  |
0.635 | D00WVW |  |
0.311 | ||
| ENC006012 |  |
0.619 | D0A8FB |  |
0.304 | ||
| ENC002683 |  |
0.619 | D01FFA |  |
0.304 | ||
| ENC001522 |  |
0.614 | D0Y7TS |  |
0.301 | ||
| ENC002109 |  |
0.605 | D0AO5H |  |
0.300 | ||
| ENC006015 |  |
0.596 | D0NJ3V |  |
0.300 | ||
| ENC004340 |  |
0.583 | D0J4JM |  |
0.298 | ||