NPs Basic Information
|
Name |
Acetylfusaridioic acid A
|
| Molecular Formula | C20H32O7 | |
| IUPAC Name* |
14-(acetyloxymethyl)-13-hydroxy-3,5,7-trimethylpentadeca-2,4-dienedioicacid
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|
| SMILES |
CC(=O)OCC(C(=O)O)C(O)CCCCC(C)CC(C)=CC(C)=CC(=O)O
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|
| InChI |
InChI=1S/C20H32O7/c1-13(9-14(2)10-15(3)11-19(23)24)7-5-6-8-18(22)17(20(25)26)12-27-16(4)21/h10-11,13,17-18,22H,5-9,12H2,1-4H3,(H,23,24)(H,25,26)/b14-10+,15-11+/t13-,17+,18-/m1/s1
|
|
| InChIKey |
JWIHTVCTCHEKCS-ILENWNSQSA-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: | 384.47 | ALogp: | 3.2 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 13 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 121.1 | Aromatic Rings: | 0 |
| Heavy Atoms: | 27 | QED Weighted: | 0.19 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.734 | MDCK Permeability: | 0.00007410 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.076 |
| Human Intestinal Absorption (HIA): | 0.955 | 20% Bioavailability (F20%): | 0.014 |
| 30% Bioavailability (F30%): | 0.071 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.14 | Plasma Protein Binding (PPB): | 81.67% |
| Volume Distribution (VD): | 0.235 | Fu: | 17.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.011 | CYP1A2-substrate: | 0.06 |
| CYP2C19-inhibitor: | 0.016 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.005 | CYP2C9-substrate: | 0.966 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.015 | CYP3A4-substrate: | 0.03 |
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ADMET: Excretion
| Clearance (CL): | 1.766 | Half-life (T1/2): | 0.914 |
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ADMET: Toxicity
| hERG Blockers: | 0.008 | Human Hepatotoxicity (H-HT): | 0.336 |
| Drug-inuced Liver Injury (DILI): | 0.29 | AMES Toxicity: | 0.004 |
| Rat Oral Acute Toxicity: | 0.019 | Maximum Recommended Daily Dose: | 0.246 |
| Skin Sensitization: | 0.935 | Carcinogencity: | 0.214 |
| Eye Corrosion: | 0.807 | Eye Irritation: | 0.469 |
| Respiratory Toxicity: | 0.073 |
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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 | ||
| ENC005670 |  |
0.724 | D0Q6DX |  |
0.279 | ||
| ENC005666 |  |
0.544 | D0D9NY |  |
0.276 | ||
| ENC005665 |  |
0.531 | D0ZI4H |  |
0.250 | ||
| ENC006085 |  |
0.500 | D0X4FM |  |
0.248 | ||
| ENC005668 |  |
0.485 | D02GIU |  |
0.241 | ||
| ENC005667 |  |
0.485 | D0N3NO |  |
0.239 | ||
| ENC001858 |  |
0.478 | D03JSJ |  |
0.237 | ||
| ENC003534 |  |
0.360 | D07JVS |  |
0.228 | ||
| ENC002389 |  |
0.315 | D03LGY |  |
0.228 | ||
| ENC004708 |  |
0.310 | D09PPG |  |
0.222 | ||