NPs Basic Information
|
Name |
Penibenzone B
|
| Molecular Formula | C22H26O6 | |
| IUPAC Name* |
3-hydroxy-2-[6-hydroxy-2-methoxy-3-(1-methoxy-3-methylbutyl)benzoyl]-5-methylbenzaldehyde
|
|
| SMILES |
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC(=C2OC)C(CC(C)C)OC)O)C=O
|
|
| InChI |
InChI=1S/C22H26O6/c1-12(2)8-18(27-4)15-6-7-16(24)20(22(15)28-5)21(26)19-14(11-23)9-13(3)10-17(19)25/h6-7,9-12,18,24-25H,8H2,1-5H3
|
|
| InChIKey |
NYVCMUXSLXFBIQ-UHFFFAOYSA-N
|
|
| Synonyms |
Penibenzone B
|
|
| CAS | NA | |
| PubChem CID | 146682600 | |
| 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: | 386.4 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.501 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.791 | MDCK Permeability: | 0.00001430 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.02 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.008 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.06 | Plasma Protein Binding (PPB): | 99.50% |
| Volume Distribution (VD): | 0.361 | Fu: | 1.16% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.839 | CYP1A2-substrate: | 0.851 |
| CYP2C19-inhibitor: | 0.472 | CYP2C19-substrate: | 0.325 |
| CYP2C9-inhibitor: | 0.825 | CYP2C9-substrate: | 0.677 |
| CYP2D6-inhibitor: | 0.578 | CYP2D6-substrate: | 0.314 |
| CYP3A4-inhibitor: | 0.555 | CYP3A4-substrate: | 0.329 |
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ADMET: Excretion
| Clearance (CL): | 5.44 | Half-life (T1/2): | 0.081 |
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ADMET: Toxicity
| hERG Blockers: | 0.035 | Human Hepatotoxicity (H-HT): | 0.042 |
| Drug-inuced Liver Injury (DILI): | 0.73 | AMES Toxicity: | 0.773 |
| Rat Oral Acute Toxicity: | 0.154 | Maximum Recommended Daily Dose: | 0.768 |
| Skin Sensitization: | 0.272 | Carcinogencity: | 0.651 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.92 |
| Respiratory Toxicity: | 0.652 |
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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 | ||
| ENC004052 |  |
0.845 | D06GCK |  |
0.286 | ||
| ENC003674 |  |
0.481 | D06GIP |  |
0.284 | ||
| ENC002005 |  |
0.481 | D0Y7PG |  |
0.265 | ||
| ENC004806 |  |
0.420 | D0U0OT |  |
0.264 | ||
| ENC005979 |  |
0.420 | D0QD1G |  |
0.262 | ||
| ENC001921 |  |
0.419 | D00WVW |  |
0.262 | ||
| ENC000877 |  |
0.419 | D0U3YB |  |
0.262 | ||
| ENC002375 |  |
0.418 | D09DHY |  |
0.260 | ||
| ENC000936 |  |
0.418 | D0Z1WA |  |
0.257 | ||
| ENC005977 |  |
0.413 | D01XNB |  |
0.257 | ||