NPs Basic Information
|
Name |
Armilliphatic C
|
| Molecular Formula | C14H20O9 | |
| IUPAC Name* |
2,3,4,5,6-pentahydroxyhexyl2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
Cc1cc(O)cc(O)c1C(=O)OCC(O)C(O)C(O)C(O)CO
|
|
| InChI |
InChI=1S/C14H20O9/c1-6-2-7(16)3-8(17)11(6)14(22)23-5-10(19)13(21)12(20)9(18)4-15/h2-3,9-10,12-13,15-21H,4-5H2,1H3/t9-,10+,12+,13-/m0/s1
|
|
| InChIKey |
FYJMJZLFBPFQNI-YGNMPJRFSA-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: | 332.31 | ALogp: | -2.0 |
| HBD: | 7 | HBA: | 9 |
| Rotatable Bonds: | 7 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 167.9 | Aromatic Rings: | 1 |
| Heavy Atoms: | 23 | QED Weighted: | 0.297 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -6.031 | MDCK Permeability: | 0.00074861 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.862 |
| Human Intestinal Absorption (HIA): | 0.908 | 20% Bioavailability (F20%): | 0.936 |
| 30% Bioavailability (F30%): | 0.998 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.751 | Plasma Protein Binding (PPB): | 53.73% |
| Volume Distribution (VD): | 0.718 | Fu: | 53.07% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.229 | CYP1A2-substrate: | 0.029 |
| CYP2C19-inhibitor: | 0.011 | CYP2C19-substrate: | 0.057 |
| CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.43 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.145 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.015 |
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ADMET: Excretion
| Clearance (CL): | 5.329 | Half-life (T1/2): | 0.772 |
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ADMET: Toxicity
| hERG Blockers: | 0.112 | Human Hepatotoxicity (H-HT): | 0.029 |
| Drug-inuced Liver Injury (DILI): | 0.302 | AMES Toxicity: | 0.08 |
| Rat Oral Acute Toxicity: | 0.003 | Maximum Recommended Daily Dose: | 0.006 |
| Skin Sensitization: | 0.026 | Carcinogencity: | 0.007 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.042 |
| Respiratory Toxicity: | 0.037 |
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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 | ||
| ENC005228 |  |
0.641 | D09MXS |  |
0.406 | ||
| ENC002928 |  |
0.641 | D0P7EK |  |
0.406 | ||
| ENC003332 |  |
0.522 | D0T6VD |  |
0.384 | ||
| ENC002653 |  |
0.514 | D0VM8K |  |
0.362 | ||
| ENC004977 |  |
0.494 | D03MGL |  |
0.342 | ||
| ENC002155 |  |
0.486 | D06HZY |  |
0.324 | ||
| ENC004206 |  |
0.468 | D02KFP |  |
0.319 | ||
| ENC000729 |  |
0.446 | D04QST |  |
0.304 | ||
| ENC004205 |  |
0.440 | D04XDT |  |
0.291 | ||
| ENC005900 |  |
0.426 | D0B8SY |  |
0.286 | ||