NPs Basic Information
|
Name |
Penicimenolidyu B
|
| Molecular Formula | C13H16O7 | |
| IUPAC Name* |
(3-hydroxy-4-methoxy-4-oxobutyl) 2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)OCCC(C(=O)OC)O)O)O
|
|
| InChI |
InChI=1S/C13H16O7/c1-7-5-8(14)6-10(16)11(7)13(18)20-4-3-9(15)12(17)19-2/h5-6,9,14-16H,3-4H2,1-2H3
|
|
| InChIKey |
BQDWYWGYJZDXQX-UHFFFAOYSA-N
|
|
| Synonyms |
Penicimenolidyu B
|
|
| CAS | NA | |
| PubChem CID | 146684381 | |
| 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: | 284.26 | ALogp: | 1.6 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 20 | QED Weighted: | 0.688 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.064 | MDCK Permeability: | 0.00001900 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.113 |
| Human Intestinal Absorption (HIA): | 0.274 | 20% Bioavailability (F20%): | 0.451 |
| 30% Bioavailability (F30%): | 0.932 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.593 | Plasma Protein Binding (PPB): | 63.77% |
| Volume Distribution (VD): | 0.756 | Fu: | 46.61% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.61 |
| CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.815 |
| CYP2D6-inhibitor: | 0.126 | CYP2D6-substrate: | 0.241 |
| CYP3A4-inhibitor: | 0.3 | CYP3A4-substrate: | 0.155 |
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ADMET: Excretion
| Clearance (CL): | 11.832 | Half-life (T1/2): | 0.929 |
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ADMET: Toxicity
| hERG Blockers: | 0.031 | Human Hepatotoxicity (H-HT): | 0.033 |
| Drug-inuced Liver Injury (DILI): | 0.421 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.002 | Maximum Recommended Daily Dose: | 0.207 |
| Skin Sensitization: | 0.349 | Carcinogencity: | 0.012 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.747 |
| 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 | ||
| ENC004205 |  |
0.712 | D0U0OT |  |
0.310 | ||
| ENC002155 |  |
0.635 | D02UFG |  |
0.257 | ||
| ENC002653 |  |
0.591 | D0Y6KO |  |
0.253 | ||
| ENC000729 |  |
0.582 | D0I5HV |  |
0.253 | ||
| ENC005228 |  |
0.581 | D0O6KE |  |
0.253 | ||
| ENC002928 |  |
0.581 | D0M8RC |  |
0.250 | ||
| ENC003332 |  |
0.508 | D0J1VY |  |
0.247 | ||
| ENC005900 |  |
0.475 | D0YF3X |  |
0.244 | ||
| ENC000674 |  |
0.474 | D0XN1F |  |
0.241 | ||
| ENC005901 |  |
0.468 | D08HVR |  |
0.233 | ||