NPs Basic Information
|
Name |
penibenzophenone A
|
| Molecular Formula | C20H21ClO7 | |
| IUPAC Name* |
methyl2-[3-(3-chloro-6-hydroxy-2,4-dimethoxyphenyl)-2-oxopropyl]-3-hydroxy-5-methylbenzoate
|
|
| SMILES |
COC(=O)c1cc(C)cc(O)c1CC(=O)Cc1c(O)cc(OC)c(Cl)c1OC
|
|
| InChI |
InChI=1S/C20H21ClO7/c1-10-5-13(20(25)28-4)12(15(23)6-10)7-11(22)8-14-16(24)9-17(26-2)18(21)19(14)27-3/h5-6,9,23-24H,7-8H2,1-4H3
|
|
| InChIKey |
MXFVSCUTHRNZSA-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 408.83 | ALogp: | 3.2 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.3 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.667 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.909 | MDCK Permeability: | 0.00002040 |
| Pgp-inhibitor: | 0.546 | Pgp-substrate: | 0.347 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.003 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.006 | Plasma Protein Binding (PPB): | 96.58% |
| Volume Distribution (VD): | 0.417 | Fu: | 4.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.524 | CYP1A2-substrate: | 0.95 |
| CYP2C19-inhibitor: | 0.912 | CYP2C19-substrate: | 0.539 |
| CYP2C9-inhibitor: | 0.895 | CYP2C9-substrate: | 0.932 |
| CYP2D6-inhibitor: | 0.433 | CYP2D6-substrate: | 0.436 |
| CYP3A4-inhibitor: | 0.63 | CYP3A4-substrate: | 0.617 |
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ADMET: Excretion
| Clearance (CL): | 13.325 | Half-life (T1/2): | 0.911 |
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ADMET: Toxicity
| hERG Blockers: | 0.038 | Human Hepatotoxicity (H-HT): | 0.506 |
| Drug-inuced Liver Injury (DILI): | 0.835 | AMES Toxicity: | 0.029 |
| Rat Oral Acute Toxicity: | 0.3 | Maximum Recommended Daily Dose: | 0.083 |
| Skin Sensitization: | 0.218 | Carcinogencity: | 0.009 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.341 |
| Respiratory Toxicity: | 0.491 |
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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 | ||
| ENC002109 |  |
0.549 | D06GCK |  |
0.333 | ||
| ENC004806 |  |
0.543 | D00WVW |  |
0.293 | ||
| ENC005977 |  |
0.531 | D0C1SF |  |
0.284 | ||
| ENC005979 |  |
0.527 | D09DHY |  |
0.281 | ||
| ENC002468 |  |
0.511 | D0WN0U |  |
0.279 | ||
| ENC005978 |  |
0.511 | D0Y7TS |  |
0.271 | ||
| ENC002663 |  |
0.495 | D09ELP |  |
0.268 | ||
| ENC001522 |  |
0.495 | D0AO5H |  |
0.267 | ||
| ENC003814 |  |
0.489 | D0A8FB |  |
0.264 | ||
| ENC005170 |  |
0.480 | D0QD1G |  |
0.262 | ||