NPs Basic Information
|
Name |
Epoxyquinophomopsin A
|
| Molecular Formula | C13H10O7 | |
| IUPAC Name* |
7,13-dihydroxy-5-methoxy-12,14-dioxatetracyclo[8.3.1.01,10.03,8]tetradeca-3(8),4,6-triene-2,9-dione
|
|
| SMILES |
COc1cc(O)c2c(c1)C(=O)C13COC(O)C1(O3)C2=O
|
|
| InChI |
InChI=1S/C13H10O7/c1-18-5-2-6-8(7(14)3-5)10(16)13-11(17)19-4-12(13,20-13)9(6)15/h2-3,11,14,17H,4H2,1H3/t11-,12+,13+/m1/s1
|
|
| InChIKey |
ZCLXGOCMYIAPIN-AGIUHOORSA-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: | 278.22 | ALogp: | -0.4 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 105.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 20 | QED Weighted: | 0.7 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.258 | MDCK Permeability: | 0.00001130 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.032 |
| Human Intestinal Absorption (HIA): | 0.084 | 20% Bioavailability (F20%): | 0.084 |
| 30% Bioavailability (F30%): | 0.953 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.296 | Plasma Protein Binding (PPB): | 74.85% |
| Volume Distribution (VD): | 1.035 | Fu: | 19.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.038 | CYP1A2-substrate: | 0.961 |
| CYP2C19-inhibitor: | 0.029 | CYP2C19-substrate: | 0.82 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.081 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.232 |
| CYP3A4-inhibitor: | 0.117 | CYP3A4-substrate: | 0.591 |
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ADMET: Excretion
| Clearance (CL): | 6.427 | Half-life (T1/2): | 0.203 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.199 |
| Drug-inuced Liver Injury (DILI): | 0.954 | AMES Toxicity: | 0.914 |
| Rat Oral Acute Toxicity: | 0.866 | Maximum Recommended Daily Dose: | 0.065 |
| Skin Sensitization: | 0.65 | Carcinogencity: | 0.757 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.177 |
| Respiratory Toxicity: | 0.564 |
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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 | ||
| ENC005494 |  |
0.636 | D07MGA |  |
0.275 | ||
| ENC002028 |  |
0.594 | D0C1SF |  |
0.237 | ||
| ENC002171 |  |
0.455 | D09WKB |  |
0.225 | ||
| ENC005309 |  |
0.434 | D04UTT |  |
0.209 | ||
| ENC003022 |  |
0.427 | D0J4IX |  |
0.206 | ||
| ENC000941 |  |
0.425 | D0AZ8C |  |
0.205 | ||
| ENC006072 |  |
0.423 | D06GCK |  |
0.204 | ||
| ENC002173 |  |
0.418 | D08SKH |  |
0.202 | ||
| ENC000620 |  |
0.418 | D0I9HF |  |
0.201 | ||
| ENC004819 |  |
0.418 | D07UXP |  |
0.200 | ||