NPs Basic Information
|
Name |
asterriquinol D syringic acid
|
| Molecular Formula | C9H10O5 | |
| IUPAC Name* |
4-hydroxy-3,5-dimethoxybenzoicacid
|
|
| SMILES |
COc1cc(C(=O)O)cc(OC)c1O
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|
| InChI |
InChI=1S/C9H10O5/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4,10H,1-2H3,(H,11,12)
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|
| InChIKey |
JMSVCTWVEWCHDZ-UHFFFAOYSA-N
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|
| 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: | 198.17 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.77 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.142 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.028 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.067 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.457 | Plasma Protein Binding (PPB): | 50.89% |
| Volume Distribution (VD): | 0.459 | Fu: | 38.57% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.032 | CYP1A2-substrate: | 0.911 |
| CYP2C19-inhibitor: | 0.025 | CYP2C19-substrate: | 0.058 |
| CYP2C9-inhibitor: | 0.028 | CYP2C9-substrate: | 0.131 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.016 | CYP3A4-substrate: | 0.071 |
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ADMET: Excretion
| Clearance (CL): | 7.208 | Half-life (T1/2): | 0.946 |
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ADMET: Toxicity
| hERG Blockers: | 0.034 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.795 | AMES Toxicity: | 0.009 |
| Rat Oral Acute Toxicity: | 0.011 | Maximum Recommended Daily Dose: | 0.023 |
| Skin Sensitization: | 0.129 | Carcinogencity: | 0.034 |
| Eye Corrosion: | 0.292 | Eye Irritation: | 0.977 |
| Respiratory Toxicity: | 0.044 |
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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 | ||
 |
D0E6OC |  |
0.316 | ||||
|
D06GCK |  |
0.309 | ||||
|
D02XJY |  |
0.303 | ||||
|
D0A8FB |  |
0.292 | ||||
|
D0E9CD |  |
0.288 | ||||
|
D09GYT |  |
0.283 | ||||
|
D0N1FS |  |
0.279 | ||||
|
D06QKV |  |
0.278 | ||||
|
D0Q9ON |  |
0.275 | ||||
|
D06TQZ |  |
0.274 | ||||