NPs Basic Information
|
Name |
Phomopoxide D
|
| Molecular Formula | C18H30O5 | |
| IUPAC Name* |
(1S,2R,5R,6R)-3-(hydroxymethyl)-4-[(E,3R)-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+/m1/s1
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|
| InChIKey |
ZVSANRKMQKUFGR-GQNKRBSASA-N
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|
| Synonyms |
Phomopoxide D
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|
| CAS | NA | |
| PubChem CID | 146684224 | |
| 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: | -5.115 | MDCK Permeability: | 0.00002580 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.974 |
| Human Intestinal Absorption (HIA): | 0.393 | 20% Bioavailability (F20%): | 0.952 |
| 30% Bioavailability (F30%): | 0.967 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.177 | Plasma Protein Binding (PPB): | 80.22% |
| Volume Distribution (VD): | 1.303 | Fu: | 13.52% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.096 | CYP1A2-substrate: | 0.071 |
| CYP2C19-inhibitor: | 0.052 | CYP2C19-substrate: | 0.169 |
| CYP2C9-inhibitor: | 0.124 | CYP2C9-substrate: | 0.92 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.136 |
| CYP3A4-inhibitor: | 0.04 | CYP3A4-substrate: | 0.13 |
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ADMET: Excretion
| Clearance (CL): | 1.627 | Half-life (T1/2): | 0.6 |
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ADMET: Toxicity
| hERG Blockers: | 0.009 | Human Hepatotoxicity (H-HT): | 0.934 |
| Drug-inuced Liver Injury (DILI): | 0.918 | AMES Toxicity: | 0.056 |
| Rat Oral Acute Toxicity: | 0.103 | Maximum Recommended Daily Dose: | 0.954 |
| Skin Sensitization: | 0.921 | Carcinogencity: | 0.058 |
| Eye Corrosion: | 0.016 | Eye Irritation: | 0.924 |
| Respiratory Toxicity: | 0.948 |
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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 | ||
| ENC004175 |  |
1.000 | D0I4DQ |  |
0.400 | ||
| ENC004171 |  |
0.743 | D0V0IX |  |
0.354 | ||
| ENC004172 |  |
0.743 | D06FEA |  |
0.343 | ||
| ENC004176 |  |
0.477 | D04RGA |  |
0.319 | ||
| ENC003233 |  |
0.464 | D09SRR |  |
0.287 | ||
| ENC004177 |  |
0.449 | D0XN8C |  |
0.281 | ||
| ENC004173 |  |
0.407 | D0N3NO |  |
0.278 | ||
| ENC004772 |  |
0.380 | D0H2YX |  |
0.267 | ||
| ENC004769 |  |
0.380 | D07UHS |  |
0.260 | ||
| ENC002066 |  |
0.373 | D09ANG |  |
0.255 | ||