NPs Basic Information
|
Name |
Epicoccether F
|
| Molecular Formula | C34H50O9 | |
| IUPAC Name* |
ethyl2-hydroxy-6-[2-hydroxy-6-(16-hydroxyhexadecanoyloxymethyl)-4-methoxyphenoxy]-4-methylbenzoate
|
|
| SMILES |
CCOC(=O)c1c(O)cc(C)cc1Oc1c(O)cc(OC)cc1COC(=O)CCCCCCCCCCCCCCCO
|
|
| InChI |
InChI=1S/C34H50O9/c1-4-41-34(39)32-28(36)20-25(2)21-30(32)43-33-26(22-27(40-3)23-29(33)37)24-42-31(38)18-16-14-12-10-8-6-5-7-9-11-13-15-17-19-35/h20-23,35-37H,4-19,24H2,1-3H3
|
|
| InChIKey |
OGZPWDSYHHWVKX-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: |
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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: | 602.77 | ALogp: | 7.9 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 22 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 131.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 43 | QED Weighted: | 0.088 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.198 | MDCK Permeability: | 0.00001530 |
| Pgp-inhibitor: | 0.959 | Pgp-substrate: | 0.025 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 1 |
| 30% Bioavailability (F30%): | 0.975 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.007 | Plasma Protein Binding (PPB): | 100.03% |
| Volume Distribution (VD): | 1.135 | Fu: | 0.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.423 | CYP1A2-substrate: | 0.176 |
| CYP2C19-inhibitor: | 0.779 | CYP2C19-substrate: | 0.061 |
| CYP2C9-inhibitor: | 0.234 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.814 | CYP2D6-substrate: | 0.199 |
| CYP3A4-inhibitor: | 0.449 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 8.194 | Half-life (T1/2): | 0.565 |
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ADMET: Toxicity
| hERG Blockers: | 0.151 | Human Hepatotoxicity (H-HT): | 0.011 |
| Drug-inuced Liver Injury (DILI): | 0.328 | AMES Toxicity: | 0.149 |
| Rat Oral Acute Toxicity: | 0.08 | Maximum Recommended Daily Dose: | 0.723 |
| Skin Sensitization: | 0.962 | Carcinogencity: | 0.06 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.896 |
| Respiratory Toxicity: | 0.536 |
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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 | ||
| ENC004642 |  |
0.865 | D07ILQ |  |
0.361 | ||
| ENC003312 |  |
0.494 | D00AOJ |  |
0.343 | ||
| ENC005170 |  |
0.481 | D00FGR |  |
0.324 | ||
| ENC000258 |  |
0.438 | D00STJ |  |
0.320 | ||
| ENC000575 |  |
0.437 | D0MM8N |  |
0.317 | ||
| ENC001482 |  |
0.436 | D00MLW |  |
0.314 | ||
| ENC002663 |  |
0.415 | D0O1PH |  |
0.299 | ||
| ENC000419 |  |
0.413 | D0Z1QC |  |
0.288 | ||
| ENC000497 |  |
0.405 | D0P1RL |  |
0.280 | ||
| ENC000280 |  |
0.403 | D0G2KD |  |
0.280 | ||