NPs Basic Information
|
Name |
(Z)-5-amino-5-(1,1,2-trihydroxybuta-1,3-dienyloxy)pentane-6,7,8,9-tetraol
|
| Molecular Formula | C9H17NO8 | |
| IUPAC Name* |
5-amino-5-(3,4,4-trihydroxybuta-1,3-dienoxy)pentane-1,2,3,4-tetrol
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|
| SMILES |
NC(OC=CC(O)=C(O)O)C(O)C(O)C(O)CO
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|
| InChI |
InChI=1S/C9H17NO8/c10-8(7(15)6(14)5(13)3-11)18-2-1-4(12)9(16)17/h1-2,5-8,11-17H,3,10H2/b2-1-
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|
| InChIKey |
IMLHWKNCMCBWQO-UPHRSURJSA-N
|
|
| Synonyms |
NA
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|
| 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: | 267.23 | ALogp: | -2.3 |
| HBD: | 8 | HBA: | 9 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 176.9 | Aromatic Rings: | 0 |
| Heavy Atoms: | 18 | QED Weighted: | 0.152 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.291 | MDCK Permeability: | 0.00171652 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.532 |
| Human Intestinal Absorption (HIA): | 0.98 | 20% Bioavailability (F20%): | 0.966 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.766 | Plasma Protein Binding (PPB): | 15.01% |
| Volume Distribution (VD): | 0.395 | Fu: | 76.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.006 | CYP1A2-substrate: | 0.011 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.042 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.104 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.118 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.006 |
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ADMET: Excretion
| Clearance (CL): | 1.709 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.145 | Human Hepatotoxicity (H-HT): | 0.096 |
| Drug-inuced Liver Injury (DILI): | 0.046 | AMES Toxicity: | 0.051 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.001 |
| Skin Sensitization: | 0.043 | Carcinogencity: | 0.003 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.013 |
| Respiratory Toxicity: | 0.045 |
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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 | ||
| ENC005983 |  |
0.643 | D09MXS |  |
0.407 | ||
| ENC000136 |  |
0.407 | D0P7EK |  |
0.407 | ||
| ENC000405 |  |
0.407 | D0VM8K |  |
0.379 | ||
| ENC002398 |  |
0.397 | D0T6VD |  |
0.338 | ||
| ENC001758 |  |
0.397 | D06HZY |  |
0.333 | ||
| ENC003038 |  |
0.397 | D02KFP |  |
0.309 | ||
| ENC001002 |  |
0.387 | D0B8SY |  |
0.260 | ||
| ENC001267 |  |
0.344 | D03MGL |  |
0.216 | ||
| ENC000161 |  |
0.340 | D04XDT |  |
0.195 | ||
| ENC005901 |  |
0.309 | D00NPP |  |
0.191 | ||