NPs Basic Information
|
Name |
Epicocconigrone A
|
| Molecular Formula | C18H14O9 | |
| IUPAC Name* |
(1S,9R)-5,6,12,13,14-pentahydroxy-4,11-dimethyl-16-oxo-8,17-dioxatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10,12,14-hexaene-3-carbaldehyde
|
|
| SMILES |
CC1=C(C2=C(C(=C1O)O)O[C@@H]3C4=C(C(=C(C(=C4C(=O)[C@H]2O3)O)O)O)C)C=O
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|
| InChI |
InChI=1S/C18H14O9/c1-4-6(3-19)8-16-13(23)9-7(5(2)11(21)14(24)12(9)22)18(26-16)27-17(8)15(25)10(4)20/h3,16,18,20-22,24-25H,1-2H3/t16-,18+/m0/s1
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|
| InChIKey |
AHNFXMBOWJVAPB-FUHWJXTLSA-N
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|
| Synonyms |
CHEMBL3104851; Epicocconigrone A; BDBM50445473
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|
| CAS | NA | |
| PubChem CID | 73891099 | |
| ChEMBL ID | CHEMBL3104851 |
*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: | 1.7 |
| 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: | -5.783 | MDCK Permeability: | 0.00000378 |
| Pgp-inhibitor: | 0.016 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.046 | 20% Bioavailability (F20%): | 0.068 |
| 30% Bioavailability (F30%): | 0.84 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.005 | Plasma Protein Binding (PPB): | 98.91% |
| Volume Distribution (VD): | 0.405 | Fu: | 4.75% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.059 | CYP1A2-substrate: | 0.102 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.071 |
| CYP2C9-inhibitor: | 0.24 | CYP2C9-substrate: | 0.378 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.143 |
| CYP3A4-inhibitor: | 0.085 | CYP3A4-substrate: | 0.105 |
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ADMET: Excretion
| Clearance (CL): | 1.161 | Half-life (T1/2): | 0.505 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.279 |
| Drug-inuced Liver Injury (DILI): | 0.96 | AMES Toxicity: | 0.758 |
| Rat Oral Acute Toxicity: | 0.205 | Maximum Recommended Daily Dose: | 0.601 |
| Skin Sensitization: | 0.94 | Carcinogencity: | 0.75 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.917 |
| Respiratory Toxicity: | 0.145 |
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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 | ||
| ENC002948 |  |
0.895 | D0K8KX |  |
0.222 | ||
| ENC002123 |  |
0.500 | D0WY9N |  |
0.221 | ||
| ENC003996 |  |
0.447 | D0R9WP |  |
0.219 | ||
| ENC003995 |  |
0.447 | D07JHH |  |
0.215 | ||
| ENC003994 |  |
0.447 | D0FX2Q |  |
0.213 | ||
| ENC002859 |  |
0.440 | D0C9XJ |  |
0.211 | ||
| ENC004924 |  |
0.388 | D07VLY |  |
0.211 | ||
| ENC004923 |  |
0.362 | D0G3DL |  |
0.209 | ||
| ENC001496 |  |
0.350 | D0H1AR |  |
0.209 | ||
| ENC004202 |  |
0.344 | D01XWG |  |
0.207 | ||