NPs Basic Information
|
Name |
3-(3,4-Dihydroxyphenyl)-4,6,8-trihydroxy-1H-isochromen-1-one-6-O-β-d-glucopyranoside
|
| Molecular Formula | C21H20O12 | |
| IUPAC Name* |
3-(3,4-dihydroxyphenyl)-4,8-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyisochromen-1-one
|
|
| SMILES |
O=c1oc(-c2ccc(O)c(O)c2)c(O)c2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c12
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|
| InChI |
InChI=1S/C21H20O12/c22-6-13-16(27)17(28)18(29)21(32-13)31-8-4-9-14(12(25)5-8)20(30)33-19(15(9)26)7-1-2-10(23)11(24)3-7/h1-5,13,16-18,21-29H,6H2
|
|
| InChIKey |
DCVJFIZWKZXWRM-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: | 464.38 | ALogp: | -0.5 |
| HBD: | 8 | HBA: | 12 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 210.5 | Aromatic Rings: | 4 |
| Heavy Atoms: | 33 | QED Weighted: | 0.238 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.316 | MDCK Permeability: | 0.00001800 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.884 |
| Human Intestinal Absorption (HIA): | 0.824 | 20% Bioavailability (F20%): | 0.391 |
| 30% Bioavailability (F30%): | 0.999 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.022 | Plasma Protein Binding (PPB): | 90.24% |
| Volume Distribution (VD): | 0.806 | Fu: | 11.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.092 | CYP1A2-substrate: | 0.029 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.012 | CYP2C9-substrate: | 0.159 |
| CYP2D6-inhibitor: | 0.024 | CYP2D6-substrate: | 0.168 |
| CYP3A4-inhibitor: | 0.039 | CYP3A4-substrate: | 0.008 |
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ADMET: Excretion
| Clearance (CL): | 5.107 | Half-life (T1/2): | 0.771 |
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ADMET: Toxicity
| hERG Blockers: | 0.124 | Human Hepatotoxicity (H-HT): | 0.215 |
| Drug-inuced Liver Injury (DILI): | 0.986 | AMES Toxicity: | 0.766 |
| Rat Oral Acute Toxicity: | 0.041 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.26 | Carcinogencity: | 0.167 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.031 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC001572 |  |
0.717 | D0K8KX |  |
0.471 | ||
| ENC001575 |  |
0.624 | D0TC7C |  |
0.418 | ||
| ENC004475 |  |
0.571 | D0I9HF |  |
0.405 | ||
| ENC001546 |  |
0.533 | D04AIT |  |
0.396 | ||
| ENC001532 |  |
0.509 | D06BQU |  |
0.381 | ||
| ENC004797 |  |
0.500 | D0AZ8C |  |
0.324 | ||
| ENC002201 |  |
0.500 | D0Z2LG |  |
0.313 | ||
| ENC004476 |  |
0.475 | D09LBS |  |
0.313 | ||
| ENC001529 |  |
0.471 | D01TNW |  |
0.313 | ||
| ENC002582 |  |
0.434 | D08DFX |  |
0.311 | ||