NPs Basic Information
|
Name |
4'-O-methyl-β-mannopyranoside
|
| Molecular Formula | C18H30O9 | |
| IUPAC Name* |
2-[1-[3,4-dihydroxy-6-(hydroxymethyl)-5-methoxyoxan-2-yl]oxypentyl]-4-methoxy-2,3-dihydropyran-6-one
|
|
| SMILES |
CCCCC(OC1OC(CO)C(OC)C(O)C1O)C1CC(OC)=CC(=O)O1
|
|
| InChI |
InChI=1S/C18H30O9/c1-4-5-6-11(12-7-10(23-2)8-14(20)25-12)26-18-16(22)15(21)17(24-3)13(9-19)27-18/h8,11-13,15-19,21-22H,4-7,9H2,1-3H3/t11-,12-,13+,15+,16-,17+,18+/m0/s1
|
|
| InChIKey |
GFAFERGPIWWHDJ-CYGVFTLASA-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: | 390.43 | ALogp: | -0.1 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 9 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.9 | Aromatic Rings: | 2 |
| Heavy Atoms: | 27 | QED Weighted: | 0.476 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.879 | MDCK Permeability: | 0.00011525 |
| Pgp-inhibitor: | 0.007 | Pgp-substrate: | 0.871 |
| Human Intestinal Absorption (HIA): | 0.928 | 20% Bioavailability (F20%): | 0.037 |
| 30% Bioavailability (F30%): | 0.895 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.52 | Plasma Protein Binding (PPB): | 24.02% |
| Volume Distribution (VD): | 0.465 | Fu: | 47.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.005 | CYP1A2-substrate: | 0.092 |
| CYP2C19-inhibitor: | 0.012 | CYP2C19-substrate: | 0.726 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.073 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.174 |
| CYP3A4-inhibitor: | 0.025 | CYP3A4-substrate: | 0.217 |
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ADMET: Excretion
| Clearance (CL): | 2.938 | Half-life (T1/2): | 0.602 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.38 |
| Drug-inuced Liver Injury (DILI): | 0.476 | AMES Toxicity: | 0.233 |
| Rat Oral Acute Toxicity: | 0.197 | Maximum Recommended Daily Dose: | 0.214 |
| Skin Sensitization: | 0.581 | Carcinogencity: | 0.134 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.159 |
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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 | ||
| ENC000980 |  |
0.456 | D0S0NK |  |
0.273 | ||
| ENC005857 |  |
0.456 | D06BQU |  |
0.265 | ||
| ENC005858 |  |
0.393 | D0T5BC |  |
0.259 | ||
| ENC005201 |  |
0.393 | D02HYK |  |
0.254 | ||
| ENC005615 |  |
0.381 | D0HR8Z |  |
0.253 | ||
| ENC002876 |  |
0.360 | D04RYU |  |
0.247 | ||
| ENC000851 |  |
0.360 | D00HCQ |  |
0.246 | ||
| ENC004802 |  |
0.339 | D09MPU |  |
0.244 | ||
| ENC003628 |  |
0.333 | D0D0SH |  |
0.237 | ||
| ENC004076 |  |
0.330 | D0Y7DP |  |
0.237 | ||