NPs Basic Information
|
Name |
7-O-α-d-ribosyl-2,3-dihydro-5-hydroxy-2-methyl-chromen-4-one
|
| Molecular Formula | C15H16O8 | |
| IUPAC Name* |
7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-hydroxy-2-methylchromen-4-one
|
|
| SMILES |
Cc1cc(=O)c2c(O)cc(OC3OC(CO)C(O)C3O)cc2o1
|
|
| InChI |
InChI=1S/C15H16O8/c1-6-2-8(17)12-9(18)3-7(4-10(12)21-6)22-15-14(20)13(19)11(5-16)23-15/h2-4,11,13-16,18-20H,5H2,1H3/t11-,13-,14-,15+/m1/s1
|
|
| InChIKey |
NAXJEHSVBWAFEV-NGFQHRJXSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 324.29 | ALogp: | -0.4 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 129.6 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.623 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.581 | MDCK Permeability: | 0.00013984 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.36 |
| Human Intestinal Absorption (HIA): | 0.541 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.389 | Plasma Protein Binding (PPB): | 71.97% |
| Volume Distribution (VD): | 0.984 | Fu: | 33.98% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.074 | CYP1A2-substrate: | 0.184 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.409 |
| CYP2C9-inhibitor: | 0.004 | CYP2C9-substrate: | 0.461 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.3 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.064 |
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ADMET: Excretion
| Clearance (CL): | 3.234 | Half-life (T1/2): | 0.538 |
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ADMET: Toxicity
| hERG Blockers: | 0.013 | Human Hepatotoxicity (H-HT): | 0.07 |
| Drug-inuced Liver Injury (DILI): | 0.792 | AMES Toxicity: | 0.624 |
| Rat Oral Acute Toxicity: | 0.038 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.845 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.046 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC003752 |  |
0.644 | D0TC7C |  |
0.377 | ||
| ENC004909 |  |
0.575 | D06BQU |  |
0.372 | ||
| ENC004798 |  |
0.575 | D0I9HF |  |
0.331 | ||
| ENC004475 |  |
0.520 | D04AIT |  |
0.315 | ||
| ENC003813 |  |
0.510 | D07XSN |  |
0.313 | ||
| ENC004734 |  |
0.500 | D0Y7DP |  |
0.313 | ||
| ENC001625 |  |
0.471 | D0G5AG |  |
0.306 | ||
| ENC005772 |  |
0.451 | D01TNW |  |
0.306 | ||
| ENC002201 |  |
0.445 | D09FAZ |  |
0.298 | ||
| ENC003365 |  |
0.444 | D05ZYM |  |
0.291 | ||