NPs Basic Information
|
Name |
Hexosylphytosphingosine
|
| Molecular Formula | C24H49NO8 | |
| IUPAC Name* |
2-(2-amino-3,4-dihydroxyoctadecoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
|
|
| SMILES |
CCCCCCCCCCCCCCC(O)C(O)C(N)COC1OC(CO)C(O)C(O)C1O
|
|
| InChI |
InChI=1S/C24H49NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18(27)20(28)17(25)16-32-24-23(31)22(30)21(29)19(15-26)33-24/h17-24,26-31H,2-16,25H2,1H3/t17?,18?,19?,20?,21-,22?,23+,24+/m1/s1
|
|
| InChIKey |
CBKONJDETAETLR-RCWBQFIQSA-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: | 479.66 | ALogp: | 0.9 |
| HBD: | 7 | HBA: | 9 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 165.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 33 | QED Weighted: | 0.135 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.397 | MDCK Permeability: | 0.00004070 |
| Pgp-inhibitor: | 0.095 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.983 | 20% Bioavailability (F20%): | 0.97 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.123 | Plasma Protein Binding (PPB): | 88.00% |
| Volume Distribution (VD): | 0.577 | Fu: | 8.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.061 |
| CYP2C19-inhibitor: | 0.01 | CYP2C19-substrate: | 0.053 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.72 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.112 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 1.044 | Half-life (T1/2): | 0.183 |
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ADMET: Toxicity
| hERG Blockers: | 0.3 | Human Hepatotoxicity (H-HT): | 0.06 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.205 |
| Rat Oral Acute Toxicity: | 0.09 | Maximum Recommended Daily Dose: | 0.005 |
| Skin Sensitization: | 0.118 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.751 |
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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 | ||
| ENC002672 |  |
0.664 | D00STJ |  |
0.404 | ||
| ENC004449 |  |
0.547 | D07ILQ |  |
0.385 | ||
| ENC000789 |  |
0.546 | D0Z5SM |  |
0.368 | ||
| ENC003750 |  |
0.491 | D00AOJ |  |
0.362 | ||
| ENC002194 |  |
0.491 | D0O1PH |  |
0.342 | ||
| ENC005817 |  |
0.491 | D0T9TJ |  |
0.340 | ||
| ENC002909 |  |
0.491 | D00FGR |  |
0.328 | ||
| ENC001159 |  |
0.490 | D05ATI |  |
0.314 | ||
| ENC004781 |  |
0.467 | D03JSJ |  |
0.290 | ||
| ENC000781 |  |
0.465 | D0P1RL |  |
0.286 | ||