NPs Basic Information
|
Name |
Erythroglaucin
|
| Molecular Formula | C16H12O6 | |
| IUPAC Name* |
1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione
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|
| SMILES |
CC1=CC(=C2C(=C1O)C(=O)C3=C(C2=O)C(=CC(=C3)OC)O)O
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|
| InChI |
InChI=1S/C16H12O6/c1-6-3-9(17)12-13(14(6)19)15(20)8-4-7(22-2)5-10(18)11(8)16(12)21/h3-5,17-19H,1-2H3
|
|
| InChIKey |
VUUONEBXXLQCQX-UHFFFAOYSA-N
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|
| Synonyms |
Erythroglaucin; Erythroglaucine; 476-57-3; 1,4,5-trihydroxy-7-methoxy-2-methylanthracene-9,10-dione; CHEBI:68790; ANTHRAQUINONE, 7-METHOXY-2-METHYL-1,4,5-TRIHYDROXY-; 9,10-Anthracenedione, 1,4,5-trihydroxy-7-methoxy-2-methyl-; CCRIS 6424; BRN 1890890; Erythroglaucine_120099; CHEMBL463597; SCHEMBL16226462; DTXSID30197215; Q27137181; 1,4,5-Trihydroxy-7-methoxy-2-methylanthra-9,10-quinone #
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|
| CAS | 476-57-3 | |
| PubChem CID | 10152 | |
| ChEMBL ID | CHEMBL463597 |
*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: | 300.26 | ALogp: | 3.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 104.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.597 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.104 | MDCK Permeability: | 0.00001190 |
| Pgp-inhibitor: | 0.264 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.267 | 20% Bioavailability (F20%): | 0.017 |
| 30% Bioavailability (F30%): | 0.991 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.004 | Plasma Protein Binding (PPB): | 97.27% |
| Volume Distribution (VD): | 0.412 | Fu: | 4.43% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.965 | CYP1A2-substrate: | 0.762 |
| CYP2C19-inhibitor: | 0.151 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.679 | CYP2C9-substrate: | 0.65 |
| CYP2D6-inhibitor: | 0.479 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.341 | CYP3A4-substrate: | 0.093 |
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ADMET: Excretion
| Clearance (CL): | 6.549 | Half-life (T1/2): | 0.566 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.207 |
| Drug-inuced Liver Injury (DILI): | 0.919 | AMES Toxicity: | 0.785 |
| Rat Oral Acute Toxicity: | 0.538 | Maximum Recommended Daily Dose: | 0.942 |
| Skin Sensitization: | 0.922 | Carcinogencity: | 0.699 |
| Eye Corrosion: | 0.011 | Eye Irritation: | 0.946 |
| Respiratory Toxicity: | 0.383 |
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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 | ||
| ENC000335 |  |
0.769 | D07MGA |  |
0.333 | ||
| ENC000966 |  |
0.761 | D01XWG |  |
0.306 | ||
| ENC000362 |  |
0.681 | D07VLY |  |
0.299 | ||
| ENC000930 |  |
0.657 | D0C9XJ |  |
0.299 | ||
| ENC005227 |  |
0.657 | D0K8KX |  |
0.293 | ||
| ENC001497 |  |
0.630 | D06GCK |  |
0.293 | ||
| ENC002229 |  |
0.610 | D0N1FS |  |
0.282 | ||
| ENC002766 |  |
0.595 | D04AIT |  |
0.272 | ||
| ENC005280 |  |
0.593 | D01XDL |  |
0.266 | ||
| ENC002089 |  |
0.562 | D0AZ8C |  |
0.266 | ||