NPs Basic Information
|
Name |
Glochidacuminoside A
|
| Molecular Formula | C13H16O8 | |
| IUPAC Name* |
2-[2-(3,4,5,6-tetrahydroxyoxan-2-yl)oxyphenyl]aceticacid
|
|
| SMILES |
O=C(O)Cc1ccccc1OC1OC(O)C(O)C(O)C1O
|
|
| InChI |
InChI=1S/C13H16O8/c14-8(15)5-6-3-1-2-4-7(6)20-13-11(18)9(16)10(17)12(19)21-13/h1-4,9-13,16-19H,5H2,(H,14,15)/t9-,10?,11+,12+,13?/m0/s1
|
|
| InChIKey |
QPWCBRANYNKMAH-FDVIIKHLSA-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: | 300.26 | ALogp: | -1.6 |
| HBD: | 5 | HBA: | 7 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 136.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 21 | QED Weighted: | 0.477 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.202 | MDCK Permeability: | 0.00035977 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.79 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.614 | Plasma Protein Binding (PPB): | 60.96% |
| Volume Distribution (VD): | 0.236 | Fu: | 48.64% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.016 | CYP1A2-substrate: | 0.029 |
| CYP2C19-inhibitor: | 0.018 | CYP2C19-substrate: | 0.074 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.796 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.152 |
| CYP3A4-inhibitor: | 0.005 | CYP3A4-substrate: | 0.016 |
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ADMET: Excretion
| Clearance (CL): | 1.58 | Half-life (T1/2): | 0.831 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.069 |
| Drug-inuced Liver Injury (DILI): | 0.931 | AMES Toxicity: | 0.234 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.002 |
| Skin Sensitization: | 0.102 | Carcinogencity: | 0.088 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.02 |
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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 | ||
| ENC005608 |  |
0.413 | D06BQU |  |
0.623 | ||
| ENC000409 |  |
0.403 | D0H3KI |  |
0.375 | ||
| ENC003055 |  |
0.391 | D0N3UL |  |
0.306 | ||
| ENC001333 |  |
0.381 | D02HYK |  |
0.286 | ||
| ENC005772 |  |
0.378 | D05ZYM |  |
0.280 | ||
| ENC004773 |  |
0.375 | D0TG1H |  |
0.279 | ||
| ENC000661 |  |
0.375 | D0GY5Z |  |
0.278 | ||
| ENC004291 |  |
0.361 | D01TNW |  |
0.274 | ||
| ENC005615 |  |
0.360 | D07HBX |  |
0.273 | ||
| ENC001625 |  |
0.337 | D06ALD |  |
0.261 | ||