NPs Basic Information
|
Name |
Phomopoxide A
|
| Molecular Formula | C18H32O6 | |
| IUPAC Name* |
(1R,2S,3S,4R)-5-(hydroxymethyl)-6-[(E,3R)-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+/m1/s1
|
|
| InChIKey |
DAABLEBQAMFRQW-PAWRSWGISA-N
|
|
| Synonyms |
Phomopoxide A
|
|
| CAS | NA | |
| PubChem CID | 146684221 | |
| 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: | -5.067 | MDCK Permeability: | 0.00002000 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.889 |
| Human Intestinal Absorption (HIA): | 0.879 | 20% Bioavailability (F20%): | 0.836 |
| 30% Bioavailability (F30%): | 0.985 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.239 | Plasma Protein Binding (PPB): | 77.85% |
| Volume Distribution (VD): | 0.752 | Fu: | 14.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.192 | CYP1A2-substrate: | 0.041 |
| CYP2C19-inhibitor: | 0.028 | CYP2C19-substrate: | 0.12 |
| CYP2C9-inhibitor: | 0.021 | CYP2C9-substrate: | 0.959 |
| CYP2D6-inhibitor: | 0.009 | CYP2D6-substrate: | 0.104 |
| CYP3A4-inhibitor: | 0.008 | CYP3A4-substrate: | 0.041 |
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ADMET: Excretion
| Clearance (CL): | 1.486 | Half-life (T1/2): | 0.76 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.202 |
| Drug-inuced Liver Injury (DILI): | 0.7 | AMES Toxicity: | 0.064 |
| Rat Oral Acute Toxicity: | 0.073 | Maximum Recommended Daily Dose: | 0.785 |
| Skin Sensitization: | 0.878 | Carcinogencity: | 0.039 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.826 |
| Respiratory Toxicity: | 0.312 |
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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 |  |
0.396 | ||||
|
D06FEA |  |
0.340 | ||||
|
D04RGA |  |
0.339 | ||||
|
D0V0IX |  |
0.337 | ||||
|
D09SRR |  |
0.284 | ||||
|
D0HR8Z |  |
0.280 | ||||
|
D0XN8C |  |
0.278 | ||||
|
D0N3NO |  |
0.275 | ||||
|
D0H2YX |  |
0.265 | ||||
|
D07UHS |  |
0.257 | ||||