NPs Basic Information
|
Name |
avertoxin A
|
| Molecular Formula | C27H36O7 | |
| IUPAC Name* |
6-[6-(2-ethyl-3,4-dihydroxy-3,3a-dimethyl-2,4,5,6a-tetrahydrofuro[2,3-b]furan-5-yl)hexa-1,3,5-trienyl]-5-methyl-4-(3-methylbut-2-enoxy)pyran-2-one
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|
| SMILES |
CCC1OC2OC(C=CC=CC=Cc3oc(=O)cc(OCC=C(C)C)c3C)C(O)C2(C)C1(C)O
|
|
| InChI |
InChI=1S/C27H36O7/c1-7-22-27(6,30)26(5)24(29)20(33-25(26)34-22)13-11-9-8-10-12-19-18(4)21(16-23(28)32-19)31-15-14-17(2)3/h8-14,16,20,22,24-25,29-30H,7,15H2,1-6H3/b9-8+,12-10+,13-11+/t20-,22-,24+,25+,26+,27+/m1/s1
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|
| InChIKey |
XRHRBPSOJYHQQK-KOFRSBIISA-N
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|
| Synonyms |
NA
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|
| 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: | 472.58 | ALogp: | 4.1 |
| HBD: | 2 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 98.4 | Aromatic Rings: | 3 |
| Heavy Atoms: | 34 | QED Weighted: | 0.419 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.896 | MDCK Permeability: | 0.00001550 |
| Pgp-inhibitor: | 0.971 | Pgp-substrate: | 0.935 |
| Human Intestinal Absorption (HIA): | 0.175 | 20% Bioavailability (F20%): | 0.025 |
| 30% Bioavailability (F30%): | 0.627 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.106 | Plasma Protein Binding (PPB): | 84.60% |
| Volume Distribution (VD): | 2.357 | Fu: | 6.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.033 | CYP1A2-substrate: | 0.34 |
| CYP2C19-inhibitor: | 0.057 | CYP2C19-substrate: | 0.707 |
| CYP2C9-inhibitor: | 0.055 | CYP2C9-substrate: | 0.081 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.659 |
| CYP3A4-inhibitor: | 0.079 | CYP3A4-substrate: | 0.488 |
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ADMET: Excretion
| Clearance (CL): | 13.728 | Half-life (T1/2): | 0.176 |
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ADMET: Toxicity
| hERG Blockers: | 0.722 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.302 | AMES Toxicity: | 0.499 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.934 |
| Skin Sensitization: | 0.503 | Carcinogencity: | 0.599 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.006 |
| Respiratory Toxicity: | 0.9 |
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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 | ||
| ENC005400 |  |
0.848 | D0FG6M |  |
0.252 | ||
| ENC001850 |  |
0.804 | D05QDC |  |
0.227 | ||
| ENC003443 |  |
0.609 | D0B1IP |  |
0.226 | ||
| ENC005994 |  |
0.450 | D0Q0PR |  |
0.225 | ||
| ENC003144 |  |
0.450 | D0E9KA |  |
0.207 | ||
| ENC005764 |  |
0.446 | D06BLQ |  |
0.201 | ||
| ENC005765 |  |
0.434 | D0S7WX |  |
0.200 | ||
| ENC005401 |  |
0.409 | D0L5FY |  |
0.189 | ||
| ENC004833 |  |
0.282 | D02DGU |  |
0.188 | ||
| ENC005000 |  |
0.276 | D0G3PI |  |
0.188 | ||