NPs Basic Information
|
Name |
5-Chloro-1-O-methylemodin
|
| Molecular Formula | C16H11ClO5 | |
| IUPAC Name* |
1-chloro-2,4-dihydroxy-5-methoxy-7-methylanthracene-9,10-dione
|
|
| SMILES |
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl
|
|
| InChI |
InChI=1S/C16H11ClO5/c1-6-3-7-11(10(4-6)22-2)16(21)12-8(18)5-9(19)14(17)13(12)15(7)20/h3-5,18-19H,1-2H3
|
|
| InChIKey |
WBJKPIHXBXZBEE-UHFFFAOYSA-N
|
|
| Synonyms |
5-Chloro-1-O-methylemodin; CHEMBL1643639; 1-chloro-2,4-dihydroxy-5-methoxy-7-methylanthraquinone; 5-Chloro-6,8-dihydroxy-1-methoxy-3-methyanthraquinone
|
|
| CAS | NA | |
| PubChem CID | 53318000 | |
| ChEMBL ID | CHEMBL1643639 |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 318.71 | ALogp: | 3.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.715 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.079 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.101 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.083 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.985 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.036 | Plasma Protein Binding (PPB): | 99.97% |
| Volume Distribution (VD): | 0.365 | Fu: | 1.08% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.926 | CYP1A2-substrate: | 0.896 |
| CYP2C19-inhibitor: | 0.196 | CYP2C19-substrate: | 0.072 |
| CYP2C9-inhibitor: | 0.66 | CYP2C9-substrate: | 0.571 |
| CYP2D6-inhibitor: | 0.205 | CYP2D6-substrate: | 0.245 |
| CYP3A4-inhibitor: | 0.332 | CYP3A4-substrate: | 0.164 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.083 | Half-life (T1/2): | 0.158 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.093 |
| Drug-inuced Liver Injury (DILI): | 0.956 | AMES Toxicity: | 0.817 |
| Rat Oral Acute Toxicity: | 0.151 | Maximum Recommended Daily Dose: | 0.913 |
| Skin Sensitization: | 0.345 | Carcinogencity: | 0.503 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.966 |
| Respiratory Toxicity: | 0.085 |
——————————————————————————————————————————
*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 | ||
| ENC002767 |  |
0.779 | D07MGA |  |
0.333 | ||
| ENC002031 |  |
0.681 | D0N1FS |  |
0.307 | ||
| ENC002107 |  |
0.662 | D01XWG |  |
0.306 | ||
| ENC000939 |  |
0.657 | D06GCK |  |
0.306 | ||
| ENC005319 |  |
0.639 | D0C9XJ |  |
0.299 | ||
| ENC002029 |  |
0.639 | D07VLY |  |
0.299 | ||
| ENC000336 |  |
0.595 | D0C1SF |  |
0.278 | ||
| ENC005490 |  |
0.592 | D0AZ8C |  |
0.266 | ||
| ENC000362 |  |
0.589 | D0T8EH |  |
0.260 | ||
| ENC002239 |  |
0.568 | D0T5XN |  |
0.257 | ||