NPs Basic Information
|
Name |
Penibenzone A
|
| Molecular Formula | C23H26O7 | |
| IUPAC Name* |
[1-[3-(2-formyl-6-hydroxy-4-methylbenzoyl)-4-hydroxy-2-methoxyphenyl]-3-methylbutyl] acetate
|
|
| SMILES |
CC1=CC(=C(C(=C1)O)C(=O)C2=C(C=CC(=C2OC)C(CC(C)C)OC(=O)C)O)C=O
|
|
| InChI |
InChI=1S/C23H26O7/c1-12(2)8-19(30-14(4)25)16-6-7-17(26)21(23(16)29-5)22(28)20-15(11-24)9-13(3)10-18(20)27/h6-7,9-12,19,26-27H,8H2,1-5H3
|
|
| InChIKey |
YFAAXYFTAMLVMS-UHFFFAOYSA-N
|
|
| Synonyms |
Penibenzone A
|
|
| CAS | NA | |
| PubChem CID | 146682599 | |
| 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: | 414.4 | ALogp: | 4.3 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 110.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 30 | QED Weighted: | 0.366 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.761 | MDCK Permeability: | 0.00001350 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.034 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.019 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.095 | Plasma Protein Binding (PPB): | 99.17% |
| Volume Distribution (VD): | 0.494 | Fu: | 1.08% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.743 | CYP1A2-substrate: | 0.551 |
| CYP2C19-inhibitor: | 0.7 | CYP2C19-substrate: | 0.094 |
| CYP2C9-inhibitor: | 0.9 | CYP2C9-substrate: | 0.88 |
| CYP2D6-inhibitor: | 0.726 | CYP2D6-substrate: | 0.236 |
| CYP3A4-inhibitor: | 0.487 | CYP3A4-substrate: | 0.287 |
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ADMET: Excretion
| Clearance (CL): | 2.252 | Half-life (T1/2): | 0.135 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.85 | AMES Toxicity: | 0.757 |
| Rat Oral Acute Toxicity: | 0.142 | Maximum Recommended Daily Dose: | 0.856 |
| Skin Sensitization: | 0.143 | Carcinogencity: | 0.779 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.919 |
| Respiratory Toxicity: | 0.493 |
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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 | ||
| ENC004053 |  |
0.845 | D0S5CU |  |
0.270 | ||
| ENC003674 |  |
0.543 | D0XN1F |  |
0.268 | ||
| ENC002005 |  |
0.543 | D06GIP |  |
0.267 | ||
| ENC005979 |  |
0.413 | D06GCK |  |
0.263 | ||
| ENC004806 |  |
0.413 | D00WVW |  |
0.262 | ||
| ENC000936 |  |
0.412 | D0WY9N |  |
0.254 | ||
| ENC002375 |  |
0.412 | D0Y7PG |  |
0.252 | ||
| ENC005977 |  |
0.407 | D0Z7KE |  |
0.252 | ||
| ENC005677 |  |
0.404 | D0QD1G |  |
0.252 | ||
| ENC001921 |  |
0.400 | D0Q0PR |  |
0.252 | ||