NPs Basic Information
|
Name |
Epicoccether G
|
| Molecular Formula | C36H52O9 | |
| IUPAC Name* |
ethyl2-hydroxy-6-[2-hydroxy-6-(19-hydroxynonadec-9-enoyloxymethyl)-4-methoxyphenoxy]-4-methylbenzoate
|
|
| SMILES |
CCOC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1COC(=O)CCCCCCCC=CCCCCCCCCO
|
|
| InChI |
InChI=1S/C36H52O9/c1-4-43-36(41)34-30(38)22-27(2)23-32(34)45-35-28(24-29(42-3)25-31(35)39)26-44-33(40)20-18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-21-37/h5-6,22-25,37-39H,4,7-21,26H2,1-3H3/b6-5-
|
|
| InChIKey |
DMESAJWFULEPMD-WAYWQWQTSA-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: | 628.8 | ALogp: | 8.4 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 23 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 131.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 45 | QED Weighted: | 0.058 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.1 | MDCK Permeability: | 0.00001750 |
| Pgp-inhibitor: | 0.983 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.998 |
| 30% Bioavailability (F30%): | 0.716 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 99.96% |
| Volume Distribution (VD): | 1.85 | Fu: | 1.35% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.499 | CYP1A2-substrate: | 0.165 |
| CYP2C19-inhibitor: | 0.781 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.328 | CYP2C9-substrate: | 0.968 |
| CYP2D6-inhibitor: | 0.802 | CYP2D6-substrate: | 0.326 |
| CYP3A4-inhibitor: | 0.468 | CYP3A4-substrate: | 0.06 |
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ADMET: Excretion
| Clearance (CL): | 8.488 | Half-life (T1/2): | 0.532 |
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ADMET: Toxicity
| hERG Blockers: | 0.151 | Human Hepatotoxicity (H-HT): | 0.006 |
| Drug-inuced Liver Injury (DILI): | 0.054 | AMES Toxicity: | 0.142 |
| Rat Oral Acute Toxicity: | 0.028 | Maximum Recommended Daily Dose: | 0.794 |
| Skin Sensitization: | 0.967 | Carcinogencity: | 0.122 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.891 |
| Respiratory Toxicity: | 0.477 |
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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 | ||
| ENC004641 |  |
0.865 | D0O1PH |  |
0.399 | ||
| ENC001643 |  |
0.463 | D07ILQ |  |
0.308 | ||
| ENC005170 |  |
0.460 | D0MM8N |  |
0.304 | ||
| ENC003312 |  |
0.457 | D00MLW |  |
0.302 | ||
| ENC001679 |  |
0.439 | D0OR6A |  |
0.292 | ||
| ENC001670 |  |
0.439 | D00AOJ |  |
0.276 | ||
| ENC001627 |  |
0.430 | D0G2KD |  |
0.268 | ||
| ENC002275 |  |
0.430 | D00STJ |  |
0.268 | ||
| ENC001700 |  |
0.424 | D0O1TC |  |
0.267 | ||
| ENC001678 |  |
0.421 | D00FGR |  |
0.263 | ||