NPs Basic Information
|
Name |
Peniciolidone
|
| Molecular Formula | C15H19NO6 | |
| IUPAC Name* |
2,3,4-trimethoxy-6-(2-methyl-5-oxopyrrolidin-1-yl)benzoicacid
|
|
| SMILES |
COc1cc(N2C(=O)CCC2C)c(C(=O)O)c(OC)c1OC
|
|
| InChI |
InChI=1S/C15H19NO6/c1-8-5-6-11(17)16(8)9-7-10(20-2)13(21-3)14(22-4)12(9)15(18)19/h7-8H,5-6H2,1-4H3,(H,18,19)/t8-/m0/s1
|
|
| InChIKey |
RGRWNFLYEXMCHZ-QMMMGPOBSA-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: | 309.32 | ALogp: | 1.9 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.899 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.139 | MDCK Permeability: | 0.00000801 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.009 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.704 | Plasma Protein Binding (PPB): | 57.29% |
| Volume Distribution (VD): | 0.483 | Fu: | 34.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.028 | CYP1A2-substrate: | 0.857 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.683 |
| CYP2C9-inhibitor: | 0.037 | CYP2C9-substrate: | 0.627 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.169 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.522 |
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ADMET: Excretion
| Clearance (CL): | 4.109 | Half-life (T1/2): | 0.721 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.395 |
| Drug-inuced Liver Injury (DILI): | 0.979 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.228 | Maximum Recommended Daily Dose: | 0.063 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.028 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.055 |
| 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 | ||
| ENC000523 |  |
0.402 | D09DHY |  |
0.390 | ||
| ENC001403 |  |
0.385 | D02LZB |  |
0.367 | ||
| ENC005523 |  |
0.382 | D0T4WA |  |
0.333 | ||
| ENC001396 |  |
0.352 | D0Q4YI |  |
0.314 | ||
| ENC001423 |  |
0.352 | D04TDQ |  |
0.309 | ||
| ENC004226 |  |
0.344 | D0C1SF |  |
0.305 | ||
| ENC006015 |  |
0.344 | D01FFA |  |
0.291 | ||
| ENC005163 |  |
0.342 | D03CQE |  |
0.279 | ||
| ENC005556 |  |
0.338 | D0P0RX |  |
0.279 | ||
| ENC004992 |  |
0.338 | D0D4HN |  |
0.274 | ||