NPs Basic Information
|
Name |
4-O-α-D-ribofuranose-2-pentyl-3-phemethylol
|
| Molecular Formula | C17H26O6 | |
| IUPAC Name* |
2-(hydroxymethyl)-5-[2-(hydroxymethyl)-3-pentylphenoxy]oxolane-3,4-diol
|
|
| SMILES |
CCCCCc1cccc(OC2OC(CO)C(O)C2O)c1CO
|
|
| InChI |
InChI=1S/C17H26O6/c1-2-3-4-6-11-7-5-8-13(12(11)9-18)22-17-16(21)15(20)14(10-19)23-17/h5,7-8,14-21H,2-4,6,9-10H2,1H3/t14-,15?,16?,17+/m1/s1
|
|
| InChIKey |
GOJLCMNPYADOOU-VXLLPVPCSA-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: | 326.39 | ALogp: | 0.7 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 99.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.535 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.154 | MDCK Permeability: | 0.00011013 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.591 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.121 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.367 | Plasma Protein Binding (PPB): | 78.56% |
| Volume Distribution (VD): | 0.888 | Fu: | 21.80% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.049 | CYP1A2-substrate: | 0.088 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.067 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.185 |
| CYP2D6-inhibitor: | 0.023 | CYP2D6-substrate: | 0.454 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.092 |
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ADMET: Excretion
| Clearance (CL): | 3.681 | Half-life (T1/2): | 0.8 |
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ADMET: Toxicity
| hERG Blockers: | 0.03 | Human Hepatotoxicity (H-HT): | 0.015 |
| Drug-inuced Liver Injury (DILI): | 0.089 | AMES Toxicity: | 0.487 |
| Rat Oral Acute Toxicity: | 0.075 | Maximum Recommended Daily Dose: | 0.003 |
| Skin Sensitization: | 0.13 | Carcinogencity: | 0.186 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.021 |
| Respiratory Toxicity: | 0.023 |
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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 | ||
| ENC004787 |  |
0.733 | D06BQU |  |
0.566 | ||
| ENC005773 |  |
0.467 | D01TNW |  |
0.327 | ||
| ENC000851 |  |
0.446 | D01WUA |  |
0.312 | ||
| ENC005772 |  |
0.446 | D07XSN |  |
0.294 | ||
| ENC004076 |  |
0.434 | D0Y7DP |  |
0.294 | ||
| ENC005608 |  |
0.412 | D0T5BC |  |
0.286 | ||
| ENC003628 |  |
0.390 | D0HR8Z |  |
0.284 | ||
| ENC003625 |  |
0.390 | D0H3KI |  |
0.284 | ||
| ENC003068 |  |
0.384 | D07NSU |  |
0.284 | ||
| ENC001062 |  |
0.384 | D0H2RI |  |
0.284 | ||