NPs Basic Information
|
Name |
epicoccamide A
|
| Molecular Formula | C30H53NO9 | |
| IUPAC Name* |
5-hydroxy-1,2-dimethyl-4-[2-methyl-16-[3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]oxyhexadecanoyl]-2H-pyrrol-3-one
|
|
| SMILES |
CC(CCCCCCCCCCCCCCOC1OC(CO)C(O)C(O)CC1O)C(=O)C1=C(O)N(C)C(C)C1=O
|
|
| InChI |
InChI=1S/C30H53NO9/c1-20(26(35)25-27(36)21(2)31(3)29(25)38)16-14-12-10-8-6-4-5-7-9-11-13-15-17-39-30-23(34)18-22(33)28(37)24(19-32)40-30/h20-24,28,30,32-34,37-38H,4-19H2,1-3H3/t20-,21-,22?,23?,24?,28?,30?/m0/s1
|
|
| InChIKey |
OKMMRPOSBCLPLU-IBNXDIRZSA-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: | 571.75 | ALogp: | 3.1 |
| HBD: | 5 | HBA: | 10 |
| Rotatable Bonds: | 19 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 157.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 40 | QED Weighted: | 0.114 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.49 | MDCK Permeability: | 0.00002190 |
| Pgp-inhibitor: | 0.927 | Pgp-substrate: | 0.054 |
| Human Intestinal Absorption (HIA): | 0.941 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.869 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.047 | Plasma Protein Binding (PPB): | 98.51% |
| Volume Distribution (VD): | 1.509 | Fu: | 1.21% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.023 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.459 |
| CYP2C9-inhibitor: | 0.068 | CYP2C9-substrate: | 0.77 |
| CYP2D6-inhibitor: | 0.008 | CYP2D6-substrate: | 0.111 |
| CYP3A4-inhibitor: | 0.172 | CYP3A4-substrate: | 0.075 |
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ADMET: Excretion
| Clearance (CL): | 1.986 | Half-life (T1/2): | 0.12 |
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ADMET: Toxicity
| hERG Blockers: | 0.025 | Human Hepatotoxicity (H-HT): | 0.227 |
| Drug-inuced Liver Injury (DILI): | 0.128 | AMES Toxicity: | 0.434 |
| Rat Oral Acute Toxicity: | 0.153 | Maximum Recommended Daily Dose: | 0.024 |
| Skin Sensitization: | 0.899 | Carcinogencity: | 0.071 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.207 |
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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 | ||
| ENC005852 |  |
0.467 | D00STJ |  |
0.391 | ||
| ENC002672 |  |
0.462 | D07ILQ |  |
0.339 | ||
| ENC000848 |  |
0.385 | D0T9TJ |  |
0.325 | ||
| ENC001482 |  |
0.383 | D03JSJ |  |
0.312 | ||
| ENC001181 |  |
0.378 | D00FGR |  |
0.312 | ||
| ENC001217 |  |
0.376 | D0Z5SM |  |
0.312 | ||
| ENC001200 |  |
0.376 | D0P1RL |  |
0.302 | ||
| ENC000424 |  |
0.369 | D00AOJ |  |
0.292 | ||
| ENC001159 |  |
0.368 | D0H2YX |  |
0.278 | ||
| ENC000488 |  |
0.367 | D0O1PH |  |
0.275 | ||