NPs Basic Information
|
Name |
Phomopoxide C
|
| Molecular Formula | C18H30O5 | |
| IUPAC Name* |
(1R,4R,5S,6S,7R)-1-[(E)-dec-1-enyl]-1,3,4,5,6,7-hexahydro-2-benzofuran-4,5,6,7-tetrol
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|
| SMILES |
CCCCCCCC/C=C/[C@@H]1C2=C(CO1)[C@H]([C@@H]([C@H]([C@@H]2O)O)O)O
|
|
| InChI |
InChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-9-10-13-14-12(11-23-13)15(19)17(21)18(22)16(14)20/h9-10,13,15-22H,2-8,11H2,1H3/b10-9+/t13-,15-,16-,17+,18+/m1/s1
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|
| InChIKey |
DIGMLNWYVRXXAT-SWCXKWPYSA-N
|
|
| Synonyms |
Phomopoxide C
|
|
| CAS | NA | |
| PubChem CID | 146684223 | |
| 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: | 326.4 | ALogp: | 1.0 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 90.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.404 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.089 | MDCK Permeability: | 0.00003940 |
| Pgp-inhibitor: | 0.262 | Pgp-substrate: | 0.962 |
| Human Intestinal Absorption (HIA): | 0.91 | 20% Bioavailability (F20%): | 0.98 |
| 30% Bioavailability (F30%): | 0.982 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.067 | Plasma Protein Binding (PPB): | 97.57% |
| Volume Distribution (VD): | 1.266 | Fu: | 1.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.055 | CYP1A2-substrate: | 0.117 |
| CYP2C19-inhibitor: | 0.03 | CYP2C19-substrate: | 0.114 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.782 |
| CYP2D6-inhibitor: | 0.012 | CYP2D6-substrate: | 0.102 |
| CYP3A4-inhibitor: | 0.017 | CYP3A4-substrate: | 0.044 |
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ADMET: Excretion
| Clearance (CL): | 1.208 | Half-life (T1/2): | 0.278 |
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ADMET: Toxicity
| hERG Blockers: | 0.024 | Human Hepatotoxicity (H-HT): | 0.737 |
| Drug-inuced Liver Injury (DILI): | 0.912 | AMES Toxicity: | 0.214 |
| Rat Oral Acute Toxicity: | 0.352 | Maximum Recommended Daily Dose: | 0.944 |
| Skin Sensitization: | 0.339 | Carcinogencity: | 0.027 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.162 |
| Respiratory Toxicity: | 0.491 |
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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 | ||
| ENC004176 |  |
0.740 | D09SRR |  |
0.324 | ||
| ENC004172 |  |
0.483 | D0I4DQ |  |
0.304 | ||
| ENC004171 |  |
0.483 | D06FEA |  |
0.291 | ||
| ENC004177 |  |
0.466 | D0H2YX |  |
0.289 | ||
| ENC004772 |  |
0.416 | D0V0IX |  |
0.288 | ||
| ENC004174 |  |
0.407 | D0HR8Z |  |
0.284 | ||
| ENC004175 |  |
0.407 | D0XN8C |  |
0.281 | ||
| ENC003233 |  |
0.398 | D09ANG |  |
0.278 | ||
| ENC001838 |  |
0.388 | D0N3NO |  |
0.278 | ||
| ENC004769 |  |
0.380 | D0O1PH |  |
0.275 | ||