NPs Basic Information
|
Name |
5-Chloro-1-O-methyl-omega-hydroxyemodin
|
| Molecular Formula | C16H11ClO6 | |
| IUPAC Name* |
1-chloro-2,4-dihydroxy-7-(hydroxymethyl)-5-methoxyanthracene-9,10-dione
|
|
| SMILES |
COC1=CC(=CC2=C1C(=O)C3=C(C2=O)C(=C(C=C3O)O)Cl)CO
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|
| InChI |
InChI=1S/C16H11ClO6/c1-23-10-3-6(5-18)2-7-11(10)16(22)12-8(19)4-9(20)14(17)13(12)15(7)21/h2-4,18-20H,5H2,1H3
|
|
| InChIKey |
GFNBQXKNWQSVTJ-UHFFFAOYSA-N
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|
| Synonyms |
CHEMBL1643638; 5-Chloro-1-O-methyl-omega-hydroxyemodin; 5-chloro-omega-hydroxy-1-O-methylemodin
|
|
| CAS | NA | |
| PubChem CID | 53319344 | |
| ChEMBL ID | CHEMBL1643638 |
*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: | 334.71 | ALogp: | 2.4 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.153 | MDCK Permeability: | 0.00000631 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.328 | 20% Bioavailability (F20%): | 0.041 |
| 30% Bioavailability (F30%): | 0.99 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.002 | Plasma Protein Binding (PPB): | 97.17% |
| Volume Distribution (VD): | 0.487 | Fu: | 6.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.88 | CYP1A2-substrate: | 0.661 |
| CYP2C19-inhibitor: | 0.039 | CYP2C19-substrate: | 0.056 |
| CYP2C9-inhibitor: | 0.599 | CYP2C9-substrate: | 0.616 |
| CYP2D6-inhibitor: | 0.046 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.074 | CYP3A4-substrate: | 0.042 |
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ADMET: Excretion
| Clearance (CL): | 5.26 | Half-life (T1/2): | 0.782 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.035 |
| Drug-inuced Liver Injury (DILI): | 0.794 | AMES Toxicity: | 0.439 |
| Rat Oral Acute Toxicity: | 0.022 | Maximum Recommended Daily Dose: | 0.89 |
| Skin Sensitization: | 0.873 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.239 | Eye Irritation: | 0.938 |
| Respiratory Toxicity: | 0.785 |
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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 | ||
| ENC002766 |  |
0.779 | D07MGA |  |
0.337 | ||
| ENC005602 |  |
0.694 | D0C9XJ |  |
0.313 | ||
| ENC001971 |  |
0.694 | D07VLY |  |
0.313 | ||
| ENC000913 |  |
0.671 | D01XWG |  |
0.299 | ||
| ENC001497 |  |
0.605 | D0AZ8C |  |
0.290 | ||
| ENC005489 |  |
0.568 | D0N1FS |  |
0.286 | ||
| ENC000336 |  |
0.551 | D06GCK |  |
0.284 | ||
| ENC001058 |  |
0.545 | D0R3JB |  |
0.277 | ||
| ENC003815 |  |
0.535 | D0T8EH |  |
0.272 | ||
| ENC005319 |  |
0.532 | D0T5XN |  |
0.268 | ||