NPs Basic Information
|
Name |
7-hydroxyemodin 6,8-methyl ether
|
| Molecular Formula | C17H14O6 | |
| IUPAC Name* |
2,8-dihydroxy-1,3-dimethoxy-6-methylanthracene-9,10-dione
|
|
| SMILES |
COc1cc2c(c(OC)c1O)C(=O)c1c(O)cc(C)cc1C2=O
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|
| InChI |
InChI=1S/C17H14O6/c1-7-4-8-12(10(18)5-7)16(21)13-9(14(8)19)6-11(22-2)15(20)17(13)23-3/h4-6,18,20H,1-3H3
|
|
| InChIKey |
PRLWQGIPHXIGFR-UHFFFAOYSA-N
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|
| Synonyms |
NA
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|
| 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: | 314.29 | ALogp: | 2.2 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.755 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.003 | MDCK Permeability: | 0.00001450 |
| Pgp-inhibitor: | 0.291 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.074 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.615 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 96.64% |
| Volume Distribution (VD): | 0.405 | Fu: | 3.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.849 | CYP1A2-substrate: | 0.946 |
| CYP2C19-inhibitor: | 0.104 | CYP2C19-substrate: | 0.125 |
| CYP2C9-inhibitor: | 0.615 | CYP2C9-substrate: | 0.394 |
| CYP2D6-inhibitor: | 0.077 | CYP2D6-substrate: | 0.223 |
| CYP3A4-inhibitor: | 0.464 | CYP3A4-substrate: | 0.244 |
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ADMET: Excretion
| Clearance (CL): | 6.575 | Half-life (T1/2): | 0.388 |
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ADMET: Toxicity
| hERG Blockers: | 0.032 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.896 | AMES Toxicity: | 0.777 |
| Rat Oral Acute Toxicity: | 0.284 | Maximum Recommended Daily Dose: | 0.859 |
| Skin Sensitization: | 0.133 | Carcinogencity: | 0.153 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.914 |
| Respiratory Toxicity: | 0.196 |
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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 | ||
| ENC000939 |  |
0.700 | D06GCK |  |
0.394 | ||
| ENC002031 |  |
0.676 | D0N1FS |  |
0.324 | ||
| ENC002107 |  |
0.658 | D07MGA |  |
0.309 | ||
| ENC000362 |  |
0.653 | D01XWG |  |
0.299 | ||
| ENC000966 |  |
0.592 | D02LZB |  |
0.292 | ||
| ENC002766 |  |
0.592 | D0G4KG |  |
0.292 | ||
| ENC000094 |  |
0.589 | D09DHY |  |
0.291 | ||
| ENC002239 |  |
0.566 | D07VLY |  |
0.282 | ||
| ENC005280 |  |
0.553 | D0C9XJ |  |
0.282 | ||
| ENC003815 |  |
0.553 | D0C1SF |  |
0.270 | ||