NPs Basic Information
|
Name |
1-O-methyl-6-O-(alpha-D-ribofuranosyl)emodin
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| Molecular Formula | C21H20O9 | |
| IUPAC Name* |
3-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-1-hydroxy-8-methoxy-6-methylanthracene-9,10-dione
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| SMILES |
CC1=CC2=C(C(=C1)OC)C(=O)C3=C(C2=O)C=C(C=C3O)O[C@@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
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| InChI |
InChI=1S/C21H20O9/c1-8-3-10-16(13(4-8)28-2)19(26)15-11(17(10)24)5-9(6-12(15)23)29-21-20(27)18(25)14(7-22)30-21/h3-6,14,18,20-23,25,27H,7H2,1-2H3/t14-,18-,20-,21+/m1/s1
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| InChIKey |
YSOKOLXNOPRZHN-STCFGPAYSA-N
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| Synonyms |
1-O-methyl-6-O-(alpha-D-ribofuranosyl)emodin
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|
| CAS | NA | |
| PubChem CID | 139589439 | |
| ChEMBL ID | NA |
*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: | 416.4 | ALogp: | 1.9 |
| HBD: | 4 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 143.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 30 | QED Weighted: | 0.483 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.868 | MDCK Permeability: | 0.00001210 |
| Pgp-inhibitor: | 0.614 | Pgp-substrate: | 0.891 |
| Human Intestinal Absorption (HIA): | 0.708 | 20% Bioavailability (F20%): | 0.02 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.105 | Plasma Protein Binding (PPB): | 88.12% |
| Volume Distribution (VD): | 0.649 | Fu: | 3.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.522 | CYP1A2-substrate: | 0.397 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.083 |
| CYP2C9-inhibitor: | 0.158 | CYP2C9-substrate: | 0.117 |
| CYP2D6-inhibitor: | 0.168 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.345 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 8.442 | Half-life (T1/2): | 0.245 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.056 |
| Drug-inuced Liver Injury (DILI): | 0.934 | AMES Toxicity: | 0.898 |
| Rat Oral Acute Toxicity: | 0.051 | Maximum Recommended Daily Dose: | 0.19 |
| Skin Sensitization: | 0.11 | Carcinogencity: | 0.934 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.694 |
| Respiratory Toxicity: | 0.053 |
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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 | ||
| ENC002031 |  |
0.598 | D0I9HF |  |
0.379 | ||
| ENC000939 |  |
0.580 | D0TC7C |  |
0.357 | ||
| ENC000362 |  |
0.562 | D07VLY |  |
0.333 | ||
| ENC002107 |  |
0.533 | D0C9XJ |  |
0.333 | ||
| ENC005602 |  |
0.527 | D0AZ8C |  |
0.333 | ||
| ENC000913 |  |
0.527 | D06BQU |  |
0.330 | ||
| ENC001971 |  |
0.527 | D01XWG |  |
0.321 | ||
| ENC003752 |  |
0.514 | D0Z2LG |  |
0.306 | ||
| ENC001497 |  |
0.511 | D09LBS |  |
0.306 | ||
| ENC004797 |  |
0.510 | D0N1FS |  |
0.292 | ||