NPs Basic Information
|
Name |
Phomopoxide B
|
| Molecular Formula | C18H32O6 | |
| IUPAC Name* |
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(Z,3S)-3-hydroxyundec-1-enyl]cyclohex-5-ene-1,2,3,4-tetrol
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|
| SMILES |
CCCCCCCC[C@@H](/C=C\C1=C([C@H]([C@@H]([C@H]([C@@H]1O)O)O)O)CO)O
|
|
| InChI |
InChI=1S/C18H32O6/c1-2-3-4-5-6-7-8-12(20)9-10-13-14(11-19)16(22)18(24)17(23)15(13)21/h9-10,12,15-24H,2-8,11H2,1H3/b10-9-/t12-,15+,16+,17-,18-/m0/s1
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|
| InChIKey |
DAABLEBQAMFRQW-QSBUVSRSSA-N
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|
| Synonyms |
Phomopoxide B
|
|
| CAS | NA | |
| PubChem CID | 146684222 | |
| 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: | 344.4 | ALogp: | 0.4 |
| HBD: | 6 | HBA: | 6 |
| Rotatable Bonds: | 10 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 121.0 | Aromatic Rings: | 1 |
| Heavy Atoms: | 24 | QED Weighted: | 0.326 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.102 | MDCK Permeability: | 0.00003400 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.902 |
| Human Intestinal Absorption (HIA): | 0.929 | 20% Bioavailability (F20%): | 0.971 |
| 30% Bioavailability (F30%): | 0.995 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.226 | Plasma Protein Binding (PPB): | 74.97% |
| Volume Distribution (VD): | 0.834 | Fu: | 19.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.112 | CYP1A2-substrate: | 0.048 |
| CYP2C19-inhibitor: | 0.017 | CYP2C19-substrate: | 0.25 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.037 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.033 |
| CYP3A4-inhibitor: | 0.01 | CYP3A4-substrate: | 0.053 |
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ADMET: Excretion
| Clearance (CL): | 3.192 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.021 | Human Hepatotoxicity (H-HT): | 0.152 |
| Drug-inuced Liver Injury (DILI): | 0.55 | AMES Toxicity: | 0.084 |
| Rat Oral Acute Toxicity: | 0.035 | Maximum Recommended Daily Dose: | 0.866 |
| Skin Sensitization: | 0.826 | Carcinogencity: | 0.11 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.728 |
| Respiratory Toxicity: | 0.42 |
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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 | ||
| ENC004171 |  |
1.000 | D0I4DQ |  |
0.396 | ||
| ENC004175 |  |
0.743 | D06FEA |  |
0.340 | ||
| ENC004174 |  |
0.743 | D04RGA |  |
0.339 | ||
| ENC004769 |  |
0.549 | D0V0IX |  |
0.337 | ||
| ENC004772 |  |
0.528 | D09SRR |  |
0.284 | ||
| ENC004173 |  |
0.483 | D0HR8Z |  |
0.280 | ||
| ENC004770 |  |
0.405 | D0XN8C |  |
0.278 | ||
| ENC004325 |  |
0.375 | D0N3NO |  |
0.275 | ||
| ENC004449 |  |
0.372 | D0H2YX |  |
0.265 | ||
| ENC004771 |  |
0.367 | D07UHS |  |
0.257 | ||