NPs Basic Information
|
Name |
Epicoccether A
|
| Molecular Formula | C22H26O7 | |
| IUPAC Name* |
methyl2-hydroxy-6-[2-(hydroxymethyl)-4-methoxy-6-(3-methylbut-2-enoxy)phenoxy]-4-methylbenzoate
|
|
| SMILES |
COC(=O)c1c(O)cc(C)cc1Oc1c(CO)cc(OC)cc1OCC=C(C)C
|
|
| InChI |
InChI=1S/C22H26O7/c1-13(2)6-7-28-19-11-16(26-4)10-15(12-23)21(19)29-18-9-14(3)8-17(24)20(18)22(25)27-5/h6,8-11,23-24H,7,12H2,1-5H3
|
|
| InChIKey |
BAUFABJZKFCSQL-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: | 402.44 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 29 | QED Weighted: | 0.487 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.762 | MDCK Permeability: | 0.00001070 |
| Pgp-inhibitor: | 0.16 | Pgp-substrate: | 0.038 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.244 |
| 30% Bioavailability (F30%): | 0.028 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.077 | Plasma Protein Binding (PPB): | 91.05% |
| Volume Distribution (VD): | 0.751 | Fu: | 8.54% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.917 | CYP1A2-substrate: | 0.877 |
| CYP2C19-inhibitor: | 0.827 | CYP2C19-substrate: | 0.371 |
| CYP2C9-inhibitor: | 0.506 | CYP2C9-substrate: | 0.835 |
| CYP2D6-inhibitor: | 0.822 | CYP2D6-substrate: | 0.872 |
| CYP3A4-inhibitor: | 0.636 | CYP3A4-substrate: | 0.343 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 12.732 | Half-life (T1/2): | 0.624 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.585 |
| Drug-inuced Liver Injury (DILI): | 0.375 | AMES Toxicity: | 0.072 |
| Rat Oral Acute Toxicity: | 0.156 | Maximum Recommended Daily Dose: | 0.267 |
| Skin Sensitization: | 0.682 | Carcinogencity: | 0.23 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.451 |
| Respiratory Toxicity: | 0.407 |
——————————————————————————————————————————
*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 | ||
| ENC004638 |  |
0.809 | D0A8FB |  |
0.276 | ||
| ENC004637 |  |
0.737 | D06BLQ |  |
0.276 | ||
| ENC004639 |  |
0.667 | D06GCK |  |
0.276 | ||
| ENC002663 |  |
0.585 | D09DHY |  |
0.262 | ||
| ENC005170 |  |
0.567 | D0Q0PR |  |
0.253 | ||
| ENC001522 |  |
0.552 | D0B0AX |  |
0.252 | ||
| ENC002526 |  |
0.519 | D00WVW |  |
0.244 | ||
| ENC001490 |  |
0.505 | D0Y7TS |  |
0.242 | ||
| ENC002783 |  |
0.500 | D02LZB |  |
0.242 | ||
| ENC005931 |  |
0.500 | D0W7JZ |  |
0.241 | ||