NPs Basic Information
|
Name |
epoxyquinophomopsin B
|
| Molecular Formula | C13H10O6 | |
| IUPAC Name* |
4-hydroxy-6-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)C13COCC1(O3)C2=O
|
|
| InChI |
InChI=1S/C13H10O6/c1-17-6-2-7-9(8(14)3-6)11(16)13-5-18-4-12(13,19-13)10(7)15/h2-3,14H,4-5H2,1H3/t12-,13+/m0/s1
|
|
| InChIKey |
AANDOIHFIQFJKI-QWHCGFSZSA-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: | 262.22 | ALogp: | 0.3 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 85.4 | Aromatic Rings: | 4 |
| Heavy Atoms: | 19 | QED Weighted: | 0.75 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.757 | MDCK Permeability: | 0.00002830 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.03 | 20% Bioavailability (F20%): | 0.641 |
| 30% Bioavailability (F30%): | 0.508 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.308 | Plasma Protein Binding (PPB): | 75.75% |
| Volume Distribution (VD): | 1.04 | Fu: | 13.83% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.213 | CYP1A2-substrate: | 0.969 |
| CYP2C19-inhibitor: | 0.051 | CYP2C19-substrate: | 0.809 |
| CYP2C9-inhibitor: | 0.052 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.279 |
| CYP3A4-inhibitor: | 0.226 | CYP3A4-substrate: | 0.879 |
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ADMET: Excretion
| Clearance (CL): | 5.429 | Half-life (T1/2): | 0.201 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.175 |
| Drug-inuced Liver Injury (DILI): | 0.932 | AMES Toxicity: | 0.854 |
| Rat Oral Acute Toxicity: | 0.85 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.599 | Carcinogencity: | 0.68 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.57 |
| Respiratory Toxicity: | 0.239 |
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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 | ||
| ENC005493 |  |
0.636 | D07MGA |  |
0.253 | ||
| ENC006072 |  |
0.434 | D0C1SF |  |
0.229 | ||
| ENC000880 |  |
0.429 | D09WKB |  |
0.216 | ||
| ENC005309 |  |
0.427 | D0J4IX |  |
0.211 | ||
| ENC002028 |  |
0.421 | D08SKH |  |
0.207 | ||
| ENC003022 |  |
0.419 | D07UXP |  |
0.205 | ||
| ENC003954 |  |
0.410 | D0E9CD |  |
0.203 | ||
| ENC003953 |  |
0.410 | D04UTT |  |
0.202 | ||
| ENC002171 |  |
0.410 | D06GCK |  |
0.196 | ||
| ENC004824 |  |
0.410 | D02DPU |  |
0.195 | ||