NPs Basic Information
|
Name |
Stachyline G
|
| Molecular Formula | C13H16O4 | |
| IUPAC Name* |
2-[4-(4-hydroxy-3-methylbut-2-enoxy)phenyl]aceticacid
|
|
| SMILES |
CC(=CCOc1ccc(CC(=O)O)cc1)CO
|
|
| InChI |
InChI=1S/C13H16O4/c1-10(9-14)6-7-17-12-4-2-11(3-5-12)8-13(15)16/h2-6,14H,7-9H2,1H3,(H,15,16)/b10-6-
|
|
| InChIKey |
CKIXZWREVKEBOT-POHAHGRESA-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: | 236.27 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 17 | QED Weighted: | 0.743 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.809 | MDCK Permeability: | 0.00007260 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.014 | 20% Bioavailability (F20%): | 0.759 |
| 30% Bioavailability (F30%): | 0.411 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.17 | Plasma Protein Binding (PPB): | 87.80% |
| Volume Distribution (VD): | 0.307 | Fu: | 9.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.057 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.126 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.866 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.356 |
| CYP3A4-inhibitor: | 0.013 | CYP3A4-substrate: | 0.184 |
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ADMET: Excretion
| Clearance (CL): | 10.464 | Half-life (T1/2): | 0.917 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.271 |
| Drug-inuced Liver Injury (DILI): | 0.963 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.059 | Maximum Recommended Daily Dose: | 0.011 |
| Skin Sensitization: | 0.506 | Carcinogencity: | 0.806 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.814 |
| Respiratory Toxicity: | 0.059 |
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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 | ||
| ENC005827 |  |
1.000 | D02AQY |  |
0.466 | ||
| ENC005265 |  |
0.717 | D02HXS |  |
0.460 | ||
| ENC005266 |  |
0.717 | D01UXC |  |
0.414 | ||
| ENC005261 |  |
0.700 | D0C6OQ |  |
0.375 | ||
| ENC005263 |  |
0.532 | D0Y7EM |  |
0.348 | ||
| ENC005826 |  |
0.532 | D03XTC |  |
0.346 | ||
| ENC005264 |  |
0.500 | D0B3QM |  |
0.333 | ||
| ENC005262 |  |
0.500 | D01CRB |  |
0.323 | ||
| ENC005220 |  |
0.486 | D0KD1U |  |
0.320 | ||
| ENC000006 |  |
0.481 | D0VB0U |  |
0.319 | ||