NPs Basic Information
|
Name |
Armilliphatic B
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
ethenyl2,4-dihydroxy-6-methylbenzoate
|
|
| SMILES |
C=COC(=O)c1c(C)cc(O)cc1O
|
|
| InChI |
InChI=1S/C10H10O4/c1-3-14-10(13)9-6(2)4-7(11)5-8(9)12/h3-5,11-12H,1H2,2H3
|
|
| InChIKey |
BBYCKMFSPGMFOV-UHFFFAOYSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 194.19 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 14 | QED Weighted: | 0.56 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.687 | MDCK Permeability: | 0.00002530 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.805 |
| 30% Bioavailability (F30%): | 0.012 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.079 | Plasma Protein Binding (PPB): | 66.87% |
| Volume Distribution (VD): | 1.238 | Fu: | 41.36% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.961 | CYP1A2-substrate: | 0.221 |
| CYP2C19-inhibitor: | 0.226 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.313 | CYP2C9-substrate: | 0.848 |
| CYP2D6-inhibitor: | 0.766 | CYP2D6-substrate: | 0.425 |
| CYP3A4-inhibitor: | 0.47 | CYP3A4-substrate: | 0.165 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 13.428 | Half-life (T1/2): | 0.916 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.023 | Human Hepatotoxicity (H-HT): | 0.059 |
| Drug-inuced Liver Injury (DILI): | 0.169 | AMES Toxicity: | 0.021 |
| Rat Oral Acute Toxicity: | 0.068 | Maximum Recommended Daily Dose: | 0.901 |
| Skin Sensitization: | 0.542 | Carcinogencity: | 0.812 |
| Eye Corrosion: | 0.57 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.78 |
——————————————————————————————————————————
*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 | ||
| ENC000729 |  |
0.690 | D07EXH |  |
0.271 | ||
| ENC000674 |  |
0.619 | D0V9EN |  |
0.263 | ||
| ENC003332 |  |
0.547 | D0U0OT |  |
0.262 | ||
| ENC005228 |  |
0.547 | D0Y7PG |  |
0.247 | ||
| ENC002928 |  |
0.547 | D0BA6T |  |
0.246 | ||
| ENC004205 |  |
0.518 | D0C4YC |  |
0.245 | ||
| ENC002155 |  |
0.500 | D01WJL |  |
0.245 | ||
| ENC002653 |  |
0.483 | D0E9CD |  |
0.241 | ||
| ENC004206 |  |
0.475 | D07MGA |  |
0.241 | ||
| ENC004713 |  |
0.468 | D0Y6KO |  |
0.239 | ||