NPs Basic Information
|
Name |
Epicoccane A
|
| Molecular Formula | C17H20O7 | |
| IUPAC Name* |
2,10,15-trihydroxy-4,12-dimethyl-8,16-dioxapentacyclo[8.5.1.01,5.02,11.010,14]hexadec-5-ene-3,13-dione
|
|
| SMILES |
CC1=C2COC3(O)C45COCC4C(C)C(=O)C3(O)C2(C5)C(O)C1=O
|
|
| InChI |
InChI=1S/C17H20O7/c1-7-10-4-24-17(22)14-5-15(10,13(20)11(7)18)16(17,21)12(19)8(2)9(14)3-23-6-14/h8-9,13,20-22H,3-6H2,1-2H3/t8?,9?,13-,14-,15?,16?,17?/m0/s1
|
|
| InChIKey |
VIGKXQJOPGYSFI-FWWHDOCUSA-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: | 336.34 | ALogp: | -1.1 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.3 | Aromatic Rings: | 5 |
| Heavy Atoms: | 24 | QED Weighted: | 0.543 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.411 | MDCK Permeability: | 0.00002260 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.007 |
| Human Intestinal Absorption (HIA): | 0.067 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.406 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.97 | Plasma Protein Binding (PPB): | 63.60% |
| Volume Distribution (VD): | 0.773 | Fu: | 48.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.984 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.822 |
| CYP2C9-inhibitor: | 0.009 | CYP2C9-substrate: | 0.005 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.094 |
| CYP3A4-inhibitor: | 0.099 | CYP3A4-substrate: | 0.824 |
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ADMET: Excretion
| Clearance (CL): | 2.227 | Half-life (T1/2): | 0.059 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.162 |
| Drug-inuced Liver Injury (DILI): | 0.878 | AMES Toxicity: | 0.399 |
| Rat Oral Acute Toxicity: | 0.923 | Maximum Recommended Daily Dose: | 0.085 |
| Skin Sensitization: | 0.302 | Carcinogencity: | 0.461 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.026 |
| Respiratory Toxicity: | 0.617 |
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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 | ||
| ENC004747 |  |
0.324 | D0G6AB |  |
0.257 | ||
| ENC004748 |  |
0.324 | D0K7LU |  |
0.226 | ||
| ENC004486 |  |
0.316 | D0IT2G |  |
0.217 | ||
| ENC002356 |  |
0.311 | D07DVK |  |
0.217 | ||
| ENC004485 |  |
0.307 | D0CW1P |  |
0.217 | ||
| ENC004487 |  |
0.299 | D0P0HT |  |
0.212 | ||
| ENC004534 |  |
0.282 | D0R7JT |  |
0.211 | ||
| ENC002893 |  |
0.282 | D0I5DS |  |
0.211 | ||
| ENC004785 |  |
0.272 | D08PIQ |  |
0.211 | ||
| ENC002355 |  |
0.272 | D0C8HR |  |
0.210 | ||