NPs Basic Information
|
Name |
Epicoccolide A
|
| Molecular Formula | C18H14O9 | |
| IUPAC Name* |
(1R,9S)-5,6,11,12,13-pentahydroxy-4,14-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3-carbaldehyde
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|
| SMILES |
CC1=C(C2=C(C(=C1O)O)O[C@H]3C4=C(C(=C(C(=C4C(=O)[C@@H]2O3)C)O)O)O)C=O
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|
| InChI |
InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)7-5(2)11(21)14(24)12(22)9(7)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m1/s1
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| InChIKey |
VFBCGYVZJVAFIO-AEFFLSMTSA-N
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|
| Synonyms |
Epicoccolide A
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|
| CAS | NA | |
| PubChem CID | 71732639 | |
| 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: | 374.3 | ALogp: | 1.1 |
| HBD: | 5 | HBA: | 9 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 154.0 | Aromatic Rings: | 4 |
| Heavy Atoms: | 27 | QED Weighted: | 0.374 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.799 | MDCK Permeability: | 0.00000374 |
| Pgp-inhibitor: | 0.015 | Pgp-substrate: | 0.013 |
| Human Intestinal Absorption (HIA): | 0.051 | 20% Bioavailability (F20%): | 0.063 |
| 30% Bioavailability (F30%): | 0.846 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 98.76% |
| Volume Distribution (VD): | 0.409 | Fu: | 4.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.056 | CYP1A2-substrate: | 0.108 |
| CYP2C19-inhibitor: | 0.019 | CYP2C19-substrate: | 0.076 |
| CYP2C9-inhibitor: | 0.237 | CYP2C9-substrate: | 0.34 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.142 |
| CYP3A4-inhibitor: | 0.069 | CYP3A4-substrate: | 0.096 |
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ADMET: Excretion
| Clearance (CL): | 1.144 | Half-life (T1/2): | 0.604 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.154 |
| Drug-inuced Liver Injury (DILI): | 0.951 | AMES Toxicity: | 0.758 |
| Rat Oral Acute Toxicity: | 0.182 | Maximum Recommended Daily Dose: | 0.698 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.628 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.907 |
| Respiratory Toxicity: | 0.166 |
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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 | ||
| ENC002997 |  |
0.895 | D0K8KX |  |
0.222 | ||
| ENC002123 |  |
0.516 | D0WY9N |  |
0.221 | ||
| ENC002859 |  |
0.440 | D0R9WP |  |
0.219 | ||
| ENC003996 |  |
0.419 | D07JHH |  |
0.215 | ||
| ENC003995 |  |
0.419 | D0FX2Q |  |
0.213 | ||
| ENC003994 |  |
0.419 | D0C9XJ |  |
0.211 | ||
| ENC003702 |  |
0.373 | D07VLY |  |
0.211 | ||
| ENC004923 |  |
0.362 | D0G3DL |  |
0.209 | ||
| ENC004202 |  |
0.359 | D0H1AR |  |
0.209 | ||
| ENC004924 |  |
0.354 | D01XWG |  |
0.207 | ||