NPs Basic Information
|
Name |
Epicolactone A
|
| Molecular Formula | C18H18O8 | |
| IUPAC Name* |
11,13,16-trihydroxy-10,14,17-trimethyl-3,7-dioxapentacyclo[12.3.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione
|
|
| SMILES |
CC1=C(O)C(=O)C2(O)C3(C)C(=O)C(O)=C(C)C24COCC42C(=O)OCC132
|
|
| InChI |
InChI=1S/C18H18O8/c1-7-10(20)12(22)18(24)14(3)11(21)9(19)8(2)16(18)4-25-5-17(16)13(23)26-6-15(7,14)17/h19-20,24H,4-6H2,1-3H3
|
|
| InChIKey |
IQNHLDPOIKFHIL-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: | 362.33 | ALogp: | 0.1 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 130.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 26 | QED Weighted: | 0.532 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.432 | MDCK Permeability: | 0.00003610 |
| Pgp-inhibitor: | 0.312 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.982 |
| 30% Bioavailability (F30%): | 0.032 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.563 | Plasma Protein Binding (PPB): | 60.16% |
| Volume Distribution (VD): | 0.33 | Fu: | 45.06% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.982 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.838 |
| CYP2C9-inhibitor: | 0.011 | CYP2C9-substrate: | 0.019 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.073 |
| CYP3A4-inhibitor: | 0.02 | CYP3A4-substrate: | 0.663 |
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ADMET: Excretion
| Clearance (CL): | 1.579 | Half-life (T1/2): | 0.032 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.079 |
| Drug-inuced Liver Injury (DILI): | 0.891 | AMES Toxicity: | 0.974 |
| Rat Oral Acute Toxicity: | 0.929 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.266 | Carcinogencity: | 0.1 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.237 |
| Respiratory Toxicity: | 0.419 |
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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 | ||
| ENC002893 |  |
0.619 | D08NQZ |  |
0.214 | ||
| ENC004487 |  |
0.368 | D0G6AB |  |
0.213 | ||
| ENC004485 |  |
0.330 | D0R6RC |  |
0.211 | ||
| ENC004748 |  |
0.313 | D05AFR |  |
0.203 | ||
| ENC004486 |  |
0.290 | D0J2NK |  |
0.202 | ||
| ENC002233 |  |
0.270 | D02GAC |  |
0.201 | ||
| ENC004747 |  |
0.258 | D08LTU |  |
0.200 | ||
| ENC005317 |  |
0.258 | D0WY9N |  |
0.189 | ||
| ENC005189 |  |
0.258 | D0S0LZ |  |
0.186 | ||
| ENC005494 |  |
0.258 | D0R9WP |  |
0.186 | ||