NPs Basic Information
|
Name |
grisephenone A
|
| Molecular Formula | C17H17ClO6 | |
| IUPAC Name* |
(3-chloro-2-hydroxy-4,6-dimethoxyphenyl)-(4-hydroxy-2-methoxy-6-methylphenyl)methanone
|
|
| SMILES |
COc1cc(OC)c(C(=O)c2c(C)cc(O)cc2OC)c(O)c1Cl
|
|
| InChI |
InChI=1S/C17H17ClO6/c1-8-5-9(19)6-10(22-2)13(8)16(20)14-11(23-3)7-12(24-4)15(18)17(14)21/h5-7,19,21H,1-4H3
|
|
| InChIKey |
GIQSEIGDQCXPSU-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: | 352.77 | ALogp: | 3.3 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 24 | QED Weighted: | 0.789 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.95 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.041 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 99.24% |
| Volume Distribution (VD): | 0.504 | Fu: | 2.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.966 |
| CYP2C19-inhibitor: | 0.496 | CYP2C19-substrate: | 0.466 |
| CYP2C9-inhibitor: | 0.727 | CYP2C9-substrate: | 0.867 |
| CYP2D6-inhibitor: | 0.302 | CYP2D6-substrate: | 0.87 |
| CYP3A4-inhibitor: | 0.641 | CYP3A4-substrate: | 0.502 |
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ADMET: Excretion
| Clearance (CL): | 12.331 | Half-life (T1/2): | 0.597 |
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ADMET: Toxicity
| hERG Blockers: | 0.043 | Human Hepatotoxicity (H-HT): | 0.147 |
| Drug-inuced Liver Injury (DILI): | 0.926 | AMES Toxicity: | 0.058 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.823 |
| Skin Sensitization: | 0.334 | Carcinogencity: | 0.078 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.928 |
| Respiratory Toxicity: | 0.863 |
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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 | ||
| ENC002470 |  |
0.786 | D06GCK |  |
0.385 | ||
| ENC004226 |  |
0.688 | D0C1SF |  |
0.358 | ||
| ENC005937 |  |
0.634 | D0NJ3V |  |
0.324 | ||
| ENC002461 |  |
0.577 | D09DHY |  |
0.309 | ||
| ENC002468 |  |
0.560 | D0W7JZ |  |
0.303 | ||
| ENC005978 |  |
0.560 | D01FFA |  |
0.302 | ||
| ENC005977 |  |
0.545 | D02LZB |  |
0.299 | ||
| ENC002683 |  |
0.524 | D0Y7TS |  |
0.299 | ||
| ENC006012 |  |
0.524 | D0AO5H |  |
0.298 | ||
| ENC005931 |  |
0.517 | D0D4HN |  |
0.284 | ||