NPs Basic Information
|
Name |
Phomopoxide E
|
| Molecular Formula | C18H30O5 | |
| IUPAC Name* |
(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(Z,3S)-3-hydroxyundec-1-enyl]-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
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|
| SMILES |
CCCCCCCC[C@@H](/C=C\C1=C([C@H]([C@H]2[C@@H]([C@@H]1O)O2)O)CO)O
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|
| InChI |
InChI=1S/C18H30O5/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18-17(23-18)15(13)21/h9-10,12,15-22H,2-8,11H2,1H3/b10-9-/t12-,15+,16+,17+,18-/m0/s1
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|
| InChIKey |
ZVSANRKMQKUFGR-YAHKWNNFSA-N
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|
| Synonyms |
Phomopoxide E
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|
| CAS | NA | |
| PubChem CID | 146684225 | |
| 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: | 1.4 |
| HBD: | 4 | HBA: | 5 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 23 | QED Weighted: | 0.364 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.143 | MDCK Permeability: | 0.00003550 |
| Pgp-inhibitor: | 0.008 | Pgp-substrate: | 0.964 |
| Human Intestinal Absorption (HIA): | 0.602 | 20% Bioavailability (F20%): | 0.991 |
| 30% Bioavailability (F30%): | 0.994 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.149 | Plasma Protein Binding (PPB): | 77.09% |
| Volume Distribution (VD): | 1.352 | Fu: | 17.60% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.066 | CYP1A2-substrate: | 0.083 |
| CYP2C19-inhibitor: | 0.024 | CYP2C19-substrate: | 0.353 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.021 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.038 |
| CYP3A4-inhibitor: | 0.041 | CYP3A4-substrate: | 0.124 |
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ADMET: Excretion
| Clearance (CL): | 5.199 | Half-life (T1/2): | 0.783 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.866 |
| Drug-inuced Liver Injury (DILI): | 0.803 | AMES Toxicity: | 0.103 |
| Rat Oral Acute Toxicity: | 0.201 | Maximum Recommended Daily Dose: | 0.965 |
| Skin Sensitization: | 0.885 | Carcinogencity: | 0.15 |
| Eye Corrosion: | 0.02 | Eye Irritation: | 0.879 |
| Respiratory Toxicity: | 0.937 |
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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 | ||
 |
D0I4DQ |  |
0.400 | ||||
|
D0V0IX |  |
0.354 | ||||
|
D06FEA |  |
0.343 | ||||
|
D04RGA |  |
0.319 | ||||
|
D09SRR |  |
0.287 | ||||
|
D0XN8C |  |
0.281 | ||||
|
D0N3NO |  |
0.278 | ||||
|
D0H2YX |  |
0.267 | ||||
|
D07UHS |  |
0.260 | ||||
|
D09ANG |  |
0.255 | ||||