NPs Basic Information
|
Name |
Methyl Shikimate
|
| Molecular Formula | C8H12O5 | |
| IUPAC Name* |
methyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate
|
|
| SMILES |
COC(=O)C1=C[C@H]([C@H]([C@@H](C1)O)O)O
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|
| InChI |
InChI=1S/C8H12O5/c1-13-8(12)4-2-5(9)7(11)6(10)3-4/h2,5-7,9-11H,3H2,1H3/t5-,6-,7-/m1/s1
|
|
| InChIKey |
LSNUUAUXWJZSFD-FSDSQADBSA-N
|
|
| Synonyms |
Methyl Shikimate; Methyl (-)-Shikimate; methyl (3R,4S,5R)-3,4,5-trihydroxycyclohexene-1-carboxylate; Shikimic Acid Methyl Ester; SCHEMBL3006812; ZINC5385286; AKOS006286961
|
|
| CAS | NA | |
| PubChem CID | 10773951 | |
| 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: | 188.18 | ALogp: | -1.4 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.465 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.859 | MDCK Permeability: | 0.00090803 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.052 |
| Human Intestinal Absorption (HIA): | 0.126 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.033 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.727 | Plasma Protein Binding (PPB): | 22.34% |
| Volume Distribution (VD): | 0.867 | Fu: | 79.38% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.309 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.511 |
| CYP2C9-inhibitor: | 0.002 | CYP2C9-substrate: | 0.368 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.194 |
| CYP3A4-inhibitor: | 0.006 | CYP3A4-substrate: | 0.077 |
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ADMET: Excretion
| Clearance (CL): | 5.299 | Half-life (T1/2): | 0.909 |
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ADMET: Toxicity
| hERG Blockers: | 0.014 | Human Hepatotoxicity (H-HT): | 0.402 |
| Drug-inuced Liver Injury (DILI): | 0.118 | AMES Toxicity: | 0.044 |
| Rat Oral Acute Toxicity: | 0.052 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.046 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.155 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC004799 |  |
0.333 | D07HZY |  |
0.250 | ||
| ENC003701 |  |
0.328 | D02HYK |  |
0.241 | ||
| ENC001250 |  |
0.304 | D05ZYM |  |
0.237 | ||
| ENC004007 |  |
0.281 | D0MU9L |  |
0.235 | ||
| ENC002276 |  |
0.278 | D0Z4EI |  |
0.235 | ||
| ENC006047 |  |
0.262 | D0HR8Z |  |
0.213 | ||
| ENC000193 |  |
0.259 | D0H3WI |  |
0.212 | ||
| ENC003055 |  |
0.259 | D0S7DV |  |
0.212 | ||
| ENC003351 |  |
0.256 | D0I8RR |  |
0.209 | ||
| ENC003046 |  |
0.255 | D0O5NK |  |
0.208 | ||