NPs Basic Information
|
Name |
Griseophenone I
|
| Molecular Formula | C17H16Cl2O6 | |
| IUPAC Name* |
(3,5-dichloro-2-hydroxy-4,6-dimethoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
|
|
| SMILES |
CC1=CC(=CC(=C1C(=O)C2=C(C(=C(C(=C2OC)Cl)OC)Cl)O)OC)O
|
|
| InChI |
InChI=1S/C17H16Cl2O6/c1-7-5-8(20)6-9(23-2)10(7)14(21)11-15(22)12(18)17(25-4)13(19)16(11)24-3/h5-6,20,22H,1-4H3
|
|
| InChIKey |
DBFSLSWFPHUGST-UHFFFAOYSA-N
|
|
| Synonyms |
Griseophenone I
|
|
| CAS | NA | |
| PubChem CID | 154269937 | |
| 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: | 387.2 | ALogp: | 4.6 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.73 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.925 | MDCK Permeability: | 0.00001620 |
| Pgp-inhibitor: | 0.038 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.012 | Plasma Protein Binding (PPB): | 100.37% |
| Volume Distribution (VD): | 0.311 | Fu: | 2.22% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.843 | CYP1A2-substrate: | 0.97 |
| CYP2C19-inhibitor: | 0.653 | CYP2C19-substrate: | 0.561 |
| CYP2C9-inhibitor: | 0.865 | CYP2C9-substrate: | 0.892 |
| CYP2D6-inhibitor: | 0.279 | CYP2D6-substrate: | 0.629 |
| CYP3A4-inhibitor: | 0.465 | CYP3A4-substrate: | 0.542 |
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ADMET: Excretion
| Clearance (CL): | 10.902 | Half-life (T1/2): | 0.293 |
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ADMET: Toxicity
| hERG Blockers: | 0.055 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.471 | Maximum Recommended Daily Dose: | 0.711 |
| Skin Sensitization: | 0.401 | Carcinogencity: | 0.085 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.918 |
| Respiratory Toxicity: | 0.77 |
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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 | ||
| ENC005938 |  |
0.688 | D06GCK |  |
0.364 | ||
| ENC002470 |  |
0.628 | D09DHY |  |
0.315 | ||
| ENC001395 |  |
0.558 | D02LZB |  |
0.306 | ||
| ENC001415 |  |
0.538 | D0C1SF |  |
0.297 | ||
| ENC002461 |  |
0.524 | D0Y7TS |  |
0.294 | ||
| ENC005937 |  |
0.511 | D04TDQ |  |
0.280 | ||
| ENC005977 |  |
0.468 | D0G4KG |  |
0.280 | ||
| ENC005978 |  |
0.462 | D0AO5H |  |
0.278 | ||
| ENC002468 |  |
0.462 | D0T4WA |  |
0.269 | ||
| ENC004838 |  |
0.450 | D0A8FB |  |
0.263 | ||