NPs Basic Information
|
Name |
2-[(E)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
|
| Molecular Formula | C24H47NO8 | |
| IUPAC Name* |
2-[(E)-2-amino-1,3-dihydroxyoctadec-4-enyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
|
|
| SMILES |
CCCCCCCCCCCCC/C=C/C(C(C(C1(C(C(C(C(O1)CO)O)O)O)O)O)N)O
|
|
| InChI |
InChI=1S/C24H47NO8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17(27)19(25)22(30)24(32)23(31)21(29)20(28)18(16-26)33-24/h14-15,17-23,26-32H,2-13,16,25H2,1H3/b15-14+
|
|
| InChIKey |
DHFHTNWDXYUZBB-CCEZHUSRSA-N
|
|
| Synonyms |
hexosylsphingosine
|
|
| CAS | NA | |
| PubChem CID | 156963440 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 477.6 | ALogp: | 3.5 |
| HBD: | 8 | HBA: | 9 |
| Rotatable Bonds: | 17 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 177.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 33 | QED Weighted: | 0.111 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.24 | MDCK Permeability: | 0.00010158 |
| Pgp-inhibitor: | 0.097 | Pgp-substrate: | 0.222 |
| Human Intestinal Absorption (HIA): | 0.993 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.977 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.177 | Plasma Protein Binding (PPB): | 95.34% |
| Volume Distribution (VD): | 0.574 | Fu: | 4.01% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.02 | CYP1A2-substrate: | 0.045 |
| CYP2C19-inhibitor: | 0.008 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.839 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.164 |
| CYP3A4-inhibitor: | 0.009 | CYP3A4-substrate: | 0.016 |
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ADMET: Excretion
| Clearance (CL): | 1.38 | Half-life (T1/2): | 0.189 |
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ADMET: Toxicity
| hERG Blockers: | 0.111 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.018 | AMES Toxicity: | 0.086 |
| Rat Oral Acute Toxicity: | 0.152 | Maximum Recommended Daily Dose: | 0.01 |
| Skin Sensitization: | 0.176 | Carcinogencity: | 0.01 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.005 |
| Respiratory Toxicity: | 0.81 |
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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 | ||
| ENC001528 |  |
0.568 | D0O1PH |  |
0.393 | ||
| ENC005852 |  |
0.547 | D00STJ |  |
0.351 | ||
| ENC002672 |  |
0.455 | D07ILQ |  |
0.339 | ||
| ENC003750 |  |
0.431 | D0Z5SM |  |
0.333 | ||
| ENC005817 |  |
0.431 | D00AOJ |  |
0.319 | ||
| ENC002194 |  |
0.431 | D04RGA |  |
0.307 | ||
| ENC002909 |  |
0.431 | D05ATI |  |
0.305 | ||
| ENC001613 |  |
0.419 | D09SRR |  |
0.299 | ||
| ENC000789 |  |
0.419 | D0T9TJ |  |
0.297 | ||
| ENC001590 |  |
0.413 | D0I4DQ |  |
0.282 | ||