NPs Basic Information
|
Name |
Fusaridioic acid D
|
| Molecular Formula | C18H30O5 | |
| IUPAC Name* |
13-hydroxy-3,5,7,14-tetramethylpentadeca-2,4-dienedioicacid
|
|
| SMILES |
CC(=CC(=O)O)C=C(C)CC(C)CCCCC(O)C(C)C(=O)O
|
|
| InChI |
InChI=1S/C18H30O5/c1-12(9-13(2)10-14(3)11-17(20)21)7-5-6-8-16(19)15(4)18(22)23/h10-12,15-16,19H,5-9H2,1-4H3,(H,20,21)(H,22,23)/b13-10+,14-11+/t12-,15+,16+/m1/s1
|
|
| InChIKey |
BPDJYTOXNJOTQM-XYRJUIAUSA-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: | 326.43 | ALogp: | 3.6 |
| HBD: | 3 | HBA: | 3 |
| Rotatable Bonds: | 11 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.8 | Aromatic Rings: | 0 |
| Heavy Atoms: | 23 | QED Weighted: | 0.298 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.488 | MDCK Permeability: | 0.00000899 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.147 |
| Human Intestinal Absorption (HIA): | 0.906 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.306 | Plasma Protein Binding (PPB): | 91.55% |
| Volume Distribution (VD): | 0.394 | Fu: | 7.30% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.058 | CYP1A2-substrate: | 0.234 |
| CYP2C19-inhibitor: | 0.038 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.122 | CYP2C9-substrate: | 0.878 |
| CYP2D6-inhibitor: | 0.141 | CYP2D6-substrate: | 0.13 |
| CYP3A4-inhibitor: | 0.012 | CYP3A4-substrate: | 0.024 |
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ADMET: Excretion
| Clearance (CL): | 0.932 | Half-life (T1/2): | 0.924 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.836 |
| Drug-inuced Liver Injury (DILI): | 0.339 | AMES Toxicity: | 0.001 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.061 |
| Skin Sensitization: | 0.934 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.186 | Eye Irritation: | 0.606 |
| Respiratory Toxicity: | 0.049 |
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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 | ||
| ENC005669 |  |
0.724 | D0D9NY |  |
0.295 | ||
| ENC006085 |  |
0.566 | D0N3NO |  |
0.252 | ||
| ENC001858 |  |
0.525 | D02GIU |  |
0.242 | ||
| ENC005668 |  |
0.492 | D03LGY |  |
0.242 | ||
| ENC005667 |  |
0.468 | D0ZI4H |  |
0.241 | ||
| ENC005666 |  |
0.468 | D03JSJ |  |
0.238 | ||
| ENC005665 |  |
0.434 | D07JVS |  |
0.229 | ||
| ENC003308 |  |
0.338 | D0E4WR |  |
0.218 | ||
| ENC004708 |  |
0.338 | D02HFD |  |
0.217 | ||
| ENC001798 |  |
0.333 | D0X4FM |  |
0.216 | ||