NPs Basic Information
|
Name |
Penicimenolidyu A
|
| Molecular Formula | C12H14O6 | |
| IUPAC Name* |
(3-methoxy-3-oxopropyl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OCCC(=O)OC)O)O
|
|
| InChI |
InChI=1S/C12H14O6/c1-7-5-8(13)6-9(14)11(7)12(16)18-4-3-10(15)17-2/h5-6,13-14H,3-4H2,1-2H3
|
|
| InChIKey |
WGKJVBDRDMWUHU-UHFFFAOYSA-N
|
|
| Synonyms |
Penicimenolidyu A
|
|
| CAS | NA | |
| PubChem CID | 146684380 | |
| 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: | 254.24 | ALogp: | 1.8 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 1 |
| Heavy Atoms: | 18 | QED Weighted: | 0.792 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.702 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.245 | 20% Bioavailability (F20%): | 0.08 |
| 30% Bioavailability (F30%): | 0.918 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.55 | Plasma Protein Binding (PPB): | 79.59% |
| Volume Distribution (VD): | 0.908 | Fu: | 27.93% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.97 | CYP1A2-substrate: | 0.553 |
| CYP2C19-inhibitor: | 0.439 | CYP2C19-substrate: | 0.064 |
| CYP2C9-inhibitor: | 0.255 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.539 | CYP2D6-substrate: | 0.221 |
| CYP3A4-inhibitor: | 0.733 | CYP3A4-substrate: | 0.208 |
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ADMET: Excretion
| Clearance (CL): | 14.614 | Half-life (T1/2): | 0.938 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.049 |
| Drug-inuced Liver Injury (DILI): | 0.543 | AMES Toxicity: | 0.125 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.099 |
| Skin Sensitization: | 0.331 | Carcinogencity: | 0.043 |
| Eye Corrosion: | 0.143 | Eye Irritation: | 0.758 |
| Respiratory Toxicity: | 0.24 |
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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 | ||
| ENC004206 |  |
0.712 | D0OL6O |  |
0.276 | ||
| ENC000729 |  |
0.640 | D0U0OT |  |
0.275 | ||
| ENC002155 |  |
0.607 | D0Y6KO |  |
0.270 | ||
| ENC004671 |  |
0.591 | D0J1VY |  |
0.262 | ||
| ENC002653 |  |
0.563 | D0I5HV |  |
0.253 | ||
| ENC002928 |  |
0.550 | D0YF3X |  |
0.243 | ||
| ENC005228 |  |
0.550 | D0A1DH |  |
0.242 | ||
| ENC005900 |  |
0.518 | D0XN1F |  |
0.240 | ||
| ENC003332 |  |
0.500 | D09ELP |  |
0.240 | ||
| ENC004672 |  |
0.500 | D08JIV |  |
0.238 | ||