NPs Basic Information
|
Name |
Phomopoxide F
|
| Molecular Formula | C18H28O4 | |
| IUPAC Name* |
(1aR,2R,3R,6R,6aS)-3-[(E)-dec-1-enyl]-1a,2,3,5,6,6a-hexahydrooxireno[2,3-f][2]benzofuran-2,6-diol
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|
| SMILES |
CCCCCCCC/C=C/[C@@H]1C2=C(CO1)[C@H]([C@H]3[C@@H]([C@@H]2O)O3)O
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|
| InChI |
InChI=1S/C18H28O4/c1-2-3-4-5-6-7-8-9-10-13-14-12(11-21-13)15(19)17-18(22-17)16(14)20/h9-10,13,15-20H,2-8,11H2,1H3/b10-9+/t13-,15-,16-,17+,18-/m1/s1
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|
| InChIKey |
YXMHQWJPKMZBCK-XHIWFTMBSA-N
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|
| Synonyms |
Phomopoxide F
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|
| CAS | NA | |
| PubChem CID | 146684226 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 308.4 | ALogp: | 2.0 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 62.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.41 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.057 | MDCK Permeability: | 0.00003160 |
| Pgp-inhibitor: | 0.097 | Pgp-substrate: | 0.949 |
| Human Intestinal Absorption (HIA): | 0.496 | 20% Bioavailability (F20%): | 0.987 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.031 | Plasma Protein Binding (PPB): | 97.82% |
| Volume Distribution (VD): | 1.747 | Fu: | 1.23% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.148 | CYP1A2-substrate: | 0.231 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.164 |
| CYP2C9-inhibitor: | 0.279 | CYP2C9-substrate: | 0.15 |
| CYP2D6-inhibitor: | 0.015 | CYP2D6-substrate: | 0.141 |
| CYP3A4-inhibitor: | 0.07 | CYP3A4-substrate: | 0.087 |
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ADMET: Excretion
| Clearance (CL): | 1.092 | Half-life (T1/2): | 0.112 |
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ADMET: Toxicity
| hERG Blockers: | 0.045 | Human Hepatotoxicity (H-HT): | 0.982 |
| Drug-inuced Liver Injury (DILI): | 0.957 | AMES Toxicity: | 0.077 |
| Rat Oral Acute Toxicity: | 0.586 | Maximum Recommended Daily Dose: | 0.969 |
| Skin Sensitization: | 0.533 | Carcinogencity: | 0.021 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.413 |
| Respiratory Toxicity: | 0.938 |
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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 | ||
| ENC004173 |  |
0.740 | D09SRR |  |
0.314 | ||
| ENC004177 |  |
0.641 | D0I4DQ |  |
0.294 | ||
| ENC003233 |  |
0.544 | D0H2YX |  |
0.292 | ||
| ENC004175 |  |
0.477 | D0XN8C |  |
0.284 | ||
| ENC004174 |  |
0.477 | D06FEA |  |
0.282 | ||
| ENC001838 |  |
0.393 | D09ANG |  |
0.280 | ||
| ENC002302 |  |
0.389 | D0V0IX |  |
0.279 | ||
| ENC001684 |  |
0.382 | D0O1PH |  |
0.277 | ||
| ENC002066 |  |
0.378 | D0N3NO |  |
0.269 | ||
| ENC001601 |  |
0.366 | D0O1TC |  |
0.260 | ||