NPs Basic Information
|
Name |
Epicoccether E
|
| Molecular Formula | C31H40O7 | |
| IUPAC Name* |
methyl2-[2-(hydroxymethyl)-4-methoxy-6-(3-methylbut-2-enoxy)-3-(3-methylbut-2-enyl)phenoxy]-6-(3-methylbut-2-enoxy)benzoate
|
|
| SMILES |
COC(=O)c1c(OCC=C(C)C)cccc1Oc1c(OCC=C(C)C)cc(OC)c(CC=C(C)C)c1CO
|
|
| InChI |
InChI=1S/C31H40O7/c1-20(2)12-13-23-24(19-32)30(28(18-27(23)34-7)37-17-15-22(5)6)38-26-11-9-10-25(29(26)31(33)35-8)36-16-14-21(3)4/h9-12,14-15,18,32H,13,16-17,19H2,1-8H3
|
|
| InChIKey |
NRQKMXPCIKNEFV-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: | 524.65 | ALogp: | 7.0 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 83.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 38 | QED Weighted: | 0.225 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.73 | MDCK Permeability: | 0.00001560 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.137 |
| Human Intestinal Absorption (HIA): | 0.023 | 20% Bioavailability (F20%): | 0.939 |
| 30% Bioavailability (F30%): | 0.089 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.016 | Plasma Protein Binding (PPB): | 73.66% |
| Volume Distribution (VD): | 3.195 | Fu: | 11.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.342 | CYP1A2-substrate: | 0.207 |
| CYP2C19-inhibitor: | 0.886 | CYP2C19-substrate: | 0.218 |
| CYP2C9-inhibitor: | 0.767 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.06 | CYP2D6-substrate: | 0.707 |
| CYP3A4-inhibitor: | 0.543 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 13.626 | Half-life (T1/2): | 0.144 |
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ADMET: Toxicity
| hERG Blockers: | 0.14 | Human Hepatotoxicity (H-HT): | 0.967 |
| Drug-inuced Liver Injury (DILI): | 0.279 | AMES Toxicity: | 0.027 |
| Rat Oral Acute Toxicity: | 0.013 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.624 | Carcinogencity: | 0.056 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.302 |
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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 | ||
| ENC004637 |  |
0.602 | D06BLQ |  |
0.352 | ||
| ENC004638 |  |
0.476 | D0A8FB |  |
0.247 | ||
| ENC004636 |  |
0.441 | D09DHY |  |
0.235 | ||
| ENC004639 |  |
0.423 | D03VFL |  |
0.230 | ||
| ENC002958 |  |
0.399 | D05MBZ |  |
0.230 | ||
| ENC002588 |  |
0.360 | D0R0FE |  |
0.226 | ||
| ENC005931 |  |
0.333 | D0Q0PR |  |
0.225 | ||
| ENC005036 |  |
0.326 | D0VU8Q |  |
0.224 | ||
| ENC005935 |  |
0.326 | D07ESC |  |
0.224 | ||
| ENC004833 |  |
0.322 | D0NJ3V |  |
0.224 | ||