NPs Basic Information
|
Name |
Penibenzone C
|
| Molecular Formula | C10H8O5 | |
| IUPAC Name* |
5,7-dihydroxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
|
|
| SMILES |
CC1=C(C(=C2COC(=O)C2=C1O)C=O)O
|
|
| InChI |
InChI=1S/C10H8O5/c1-4-8(12)5(2-11)6-3-15-10(14)7(6)9(4)13/h2,12-13H,3H2,1H3
|
|
| InChIKey |
IOXSICGHBRRIGT-UHFFFAOYSA-N
|
|
| Synonyms |
Penibenzone C
|
|
| CAS | NA | |
| PubChem CID | 129710572 | |
| 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: | 208.17 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.537 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.119 | MDCK Permeability: | 0.00000444 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.018 | 20% Bioavailability (F20%): | 0.039 |
| 30% Bioavailability (F30%): | 0.029 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.023 | Plasma Protein Binding (PPB): | 97.75% |
| Volume Distribution (VD): | 0.524 | Fu: | 5.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.579 | CYP1A2-substrate: | 0.134 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.059 |
| CYP2C9-inhibitor: | 0.164 | CYP2C9-substrate: | 0.314 |
| CYP2D6-inhibitor: | 0.069 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.038 | CYP3A4-substrate: | 0.05 |
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ADMET: Excretion
| Clearance (CL): | 10.471 | Half-life (T1/2): | 0.873 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.056 |
| Drug-inuced Liver Injury (DILI): | 0.105 | AMES Toxicity: | 0.111 |
| Rat Oral Acute Toxicity: | 0.285 | Maximum Recommended Daily Dose: | 0.257 |
| Skin Sensitization: | 0.755 | Carcinogencity: | 0.85 |
| Eye Corrosion: | 0.853 | Eye Irritation: | 0.9 |
| Respiratory Toxicity: | 0.804 |
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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 | ||
| ENC003029 |  |
0.674 | D04FBR |  |
0.283 | ||
| ENC003016 |  |
0.604 | D06JGH |  |
0.262 | ||
| ENC002023 |  |
0.571 | D07MGA |  |
0.202 | ||
| ENC004984 |  |
0.571 | D0Y7PG |  |
0.190 | ||
| ENC004506 |  |
0.571 | D02PMO |  |
0.189 | ||
| ENC005913 |  |
0.569 | D0Z4XW |  |
0.187 | ||
| ENC004362 |  |
0.569 | D05VLS |  |
0.186 | ||
| ENC004504 |  |
0.538 | D0YH0N |  |
0.185 | ||
| ENC002722 |  |
0.538 | D07AHW |  |
0.183 | ||
| ENC001919 |  |
0.509 | D0H6QU |  |
0.183 | ||