NPs Basic Information
|
Name |
chaephilone A
|
| Molecular Formula | C22H29ClO5 | |
| IUPAC Name* |
5-chloro-7-hydroxy-8-(4-hydroxy-3-methyl-2-oxopentyl)-7-methyl-3-(3-methylpent-1-enyl)-8H-isochromen-6-one
|
|
| SMILES |
CCC(C)C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(CC(=O)C(C)C(C)O)C2=CO1
|
|
| InChI |
InChI=1S/C22H29ClO5/c1-6-12(2)7-8-15-9-16-17(11-28-15)18(10-19(25)13(3)14(4)24)22(5,27)21(26)20(16)23/h7-9,11-14,18,24,27H,6,10H2,1-5H3/b8-7+/t12-,13+,14+,18-,22-/m0/s1
|
|
| InChIKey |
ZWDNNHBNGPVOJX-CCWUXTONSA-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: | 408.92 | ALogp: | 3.8 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 28 | QED Weighted: | 0.648 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.6 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.009 |
| Human Intestinal Absorption (HIA): | 0.047 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.012 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.985 | Plasma Protein Binding (PPB): | 86.07% |
| Volume Distribution (VD): | 1.804 | Fu: | 11.70% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.288 | CYP1A2-substrate: | 0.144 |
| CYP2C19-inhibitor: | 0.582 | CYP2C19-substrate: | 0.81 |
| CYP2C9-inhibitor: | 0.401 | CYP2C9-substrate: | 0.072 |
| CYP2D6-inhibitor: | 0.221 | CYP2D6-substrate: | 0.041 |
| CYP3A4-inhibitor: | 0.917 | CYP3A4-substrate: | 0.791 |
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ADMET: Excretion
| Clearance (CL): | 4.061 | Half-life (T1/2): | 0.219 |
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ADMET: Toxicity
| hERG Blockers: | 0.083 | Human Hepatotoxicity (H-HT): | 0.72 |
| Drug-inuced Liver Injury (DILI): | 0.385 | AMES Toxicity: | 0.018 |
| Rat Oral Acute Toxicity: | 0.837 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.551 | Carcinogencity: | 0.913 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.954 |
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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 | ||
| ENC005878 |  |
1.000 | D03KIA |  |
0.226 | ||
| ENC002777 |  |
0.807 | D0JE2E |  |
0.218 | ||
| ENC002612 |  |
0.718 | D0Z1WA |  |
0.213 | ||
| ENC002610 |  |
0.663 | D0L5FY |  |
0.200 | ||
| ENC002778 |  |
0.663 | D08GHB |  |
0.198 | ||
| ENC002178 |  |
0.640 | D0WY9N |  |
0.191 | ||
| ENC001874 |  |
0.571 | D08HUC |  |
0.190 | ||
| ENC001876 |  |
0.551 | D0HD9K |  |
0.188 | ||
| ENC005437 |  |
0.522 | D0QD1G |  |
0.188 | ||
| ENC002613 |  |
0.505 | D06REO |  |
0.188 | ||