NPs Basic Information
|
Name |
Epicolactone
|
| Molecular Formula | C17H16O8 | |
| IUPAC Name* |
(1R,5S,9S,13R,14R)-11,14,16-trihydroxy-10,17-dimethyl-3,7-dioxapentacyclo[11.4.0.01,5.05,9.09,14]heptadeca-10,16-diene-4,12,15-trione
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|
| SMILES |
CC1=C(C(=O)[C@]2([C@H]3[C@@]14COC(=O)[C@]45[C@]2(COC5)C(=C(C3=O)O)C)O)O
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|
| InChI |
InChI=1S/C17H16O8/c1-6-9(19)12(21)17(23)11-10(20)8(18)7(2)15(17)4-24-5-16(15)13(22)25-3-14(6,11)16/h11,18-19,23H,3-5H2,1-2H3/t11-,14-,15+,16+,17+/m1/s1
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| InChIKey |
MDXYLODIRJHEHM-AXMLXZGRSA-N
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|
| Synonyms |
epicolactone
|
|
| CAS | NA | |
| PubChem CID | 70677434 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 348.3 | ALogp: | -1.8 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 130.0 | Aromatic Rings: | 5 |
| Heavy Atoms: | 25 | QED Weighted: | 0.527 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.572 | MDCK Permeability: | 0.00003580 |
| Pgp-inhibitor: | 0.106 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.986 |
| 30% Bioavailability (F30%): | 0.229 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.803 | Plasma Protein Binding (PPB): | 54.74% |
| Volume Distribution (VD): | 0.32 | Fu: | 46.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.013 | CYP1A2-substrate: | 0.989 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.53 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.016 |
| CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.037 | CYP3A4-substrate: | 0.275 |
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ADMET: Excretion
| Clearance (CL): | 1.915 | Half-life (T1/2): | 0.049 |
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ADMET: Toxicity
| hERG Blockers: | 0.004 | Human Hepatotoxicity (H-HT): | 0.068 |
| Drug-inuced Liver Injury (DILI): | 0.634 | AMES Toxicity: | 0.962 |
| Rat Oral Acute Toxicity: | 0.874 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.558 | Carcinogencity: | 0.776 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.076 |
| Respiratory Toxicity: | 0.956 |
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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 | ||
| ENC005915 |  |
0.619 | D08NQZ |  |
0.218 | ||
| ENC004487 |  |
0.391 | D0R6RC |  |
0.214 | ||
| ENC004486 |  |
0.309 | D08LTU |  |
0.213 | ||
| ENC004748 |  |
0.284 | D0R9WP |  |
0.208 | ||
| ENC004484 |  |
0.282 | D05AFR |  |
0.206 | ||
| ENC004485 |  |
0.280 | D0G6AB |  |
0.206 | ||
| ENC005317 |  |
0.252 | D0J2NK |  |
0.205 | ||
| ENC004747 |  |
0.252 | D02GAC |  |
0.205 | ||
| ENC005189 |  |
0.252 | D0H1AR |  |
0.198 | ||
| ENC005059 |  |
0.250 | D0S0LZ |  |
0.198 | ||