NPs Basic Information
|
Name |
(S)-p-hydroxyphenopyrrozin
|
| Molecular Formula | C12H17NO6 | |
| IUPAC Name* |
2-(2,3,4,5-tetrahydroxypentylamino)benzoicacid
|
|
| SMILES |
O=C(O)c1ccccc1NCC(O)C(O)C(O)CO
|
|
| InChI |
InChI=1S/C12H17NO6/c14-6-10(16)11(17)9(15)5-13-8-4-2-1-3-7(8)12(18)19/h1-4,9-11,13-17H,5-6H2,(H,18,19)/t9-,10-,11+/m0/s1
|
|
| InChIKey |
LRZUDCQQBFAMSK-GARJFASQSA-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: | 271.27 | ALogp: | -1.1 |
| HBD: | 6 | HBA: | 6 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 130.2 | Aromatic Rings: | 1 |
| Heavy Atoms: | 19 | QED Weighted: | 0.389 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.062 | MDCK Permeability: | 0.00027425 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.057 |
| Human Intestinal Absorption (HIA): | 0.895 | 20% Bioavailability (F20%): | 0.247 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.737 | Plasma Protein Binding (PPB): | 21.04% |
| Volume Distribution (VD): | 0.266 | Fu: | 67.14% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.071 | CYP1A2-substrate: | 0.02 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.047 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.098 |
| CYP2D6-inhibitor: | 0.003 | CYP2D6-substrate: | 0.133 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.011 |
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ADMET: Excretion
| Clearance (CL): | 2.054 | Half-life (T1/2): | 0.778 |
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ADMET: Toxicity
| hERG Blockers: | 0.122 | Human Hepatotoxicity (H-HT): | 0.298 |
| Drug-inuced Liver Injury (DILI): | 0.731 | AMES Toxicity: | 0.028 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.032 | Carcinogencity: | 0.005 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.022 |
| Respiratory Toxicity: | 0.256 |
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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 | ||
| ENC000684 |  |
0.483 | D07HBX |  |
0.393 | ||
| ENC000161 |  |
0.382 | D06HZY |  |
0.373 | ||
| ENC004768 |  |
0.365 | D0A5CM |  |
0.364 | ||
| ENC000055 |  |
0.361 | D0N3UL |  |
0.354 | ||
| ENC003916 |  |
0.352 | D0T6VD |  |
0.353 | ||
| ENC001758 |  |
0.344 | D03MGL |  |
0.346 | ||
| ENC003483 |  |
0.329 | D05FTJ |  |
0.329 | ||
| ENC000405 |  |
0.328 | D0VM8K |  |
0.328 | ||
| ENC000136 |  |
0.328 | D0P7EK |  |
0.328 | ||
| ENC000073 |  |
0.323 | D09MXS |  |
0.328 | ||