NPs Basic Information
|
Name |
Mycoglucopyranose A
|
| Molecular Formula | C15H20O7 | |
| IUPAC Name* |
1-[4-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxyphenyl]ethanone
|
|
| SMILES |
COC1C(CO)OC(Oc2ccc(C(C)=O)cc2)C(O)C1O
|
|
| InChI |
InChI=1S/C15H20O7/c1-8(17)9-3-5-10(6-4-9)21-15-13(19)12(18)14(20-2)11(7-16)22-15/h3-6,11-16,18-19H,7H2,1-2H3/t11-,12-,13-,14-,15-/m1/s1
|
|
| InChIKey |
BHLMKCDIZLKLHI-KJWHEZOQSA-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: | 312.32 | ALogp: | -0.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 22 | QED Weighted: | 0.664 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.344 | MDCK Permeability: | 0.00015237 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.048 |
| Human Intestinal Absorption (HIA): | 0.711 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.898 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.66 | Plasma Protein Binding (PPB): | 35.96% |
| Volume Distribution (VD): | 0.511 | Fu: | 52.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.091 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.369 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.108 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.289 |
| CYP3A4-inhibitor: | 0.007 | CYP3A4-substrate: | 0.156 |
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ADMET: Excretion
| Clearance (CL): | 2.097 | Half-life (T1/2): | 0.313 |
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ADMET: Toxicity
| hERG Blockers: | 0.068 | Human Hepatotoxicity (H-HT): | 0.038 |
| Drug-inuced Liver Injury (DILI): | 0.889 | AMES Toxicity: | 0.24 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.062 | Carcinogencity: | 0.762 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.014 |
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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 | ||
| ENC004076 |  |
0.494 | D06BQU |  |
0.402 | ||
| ENC005772 |  |
0.468 | D01TNW |  |
0.327 | ||
| ENC000201 |  |
0.429 | D05ZYM |  |
0.320 | ||
| ENC001625 |  |
0.402 | D06ALD |  |
0.310 | ||
| ENC005616 |  |
0.395 | D07XSN |  |
0.293 | ||
| ENC004802 |  |
0.389 | D0Y7DP |  |
0.293 | ||
| ENC005577 |  |
0.381 | D0S7DV |  |
0.293 | ||
| ENC004291 |  |
0.381 | D02HYK |  |
0.290 | ||
| ENC004476 |  |
0.371 | D0G5AG |  |
0.286 | ||
| ENC004909 |  |
0.367 | D0H3WI |  |
0.277 | ||