NPs Basic Information
|
Name |
Phomopsone C
|
| Molecular Formula | C22H28O7 | |
| IUPAC Name* |
butyl (2'R,7R,8R)-7-hydroxy-3,7-dimethyl-2'-[(2S)-2-methylbutanoyl]-6-oxospiro[isochromene-8,3'-oxirane]-2'-carboxylate
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|
| SMILES |
CCCCOC(=O)[C@@]1([C@@]2(O1)C3=COC(=CC3=CC(=O)[C@]2(C)O)C)C(=O)[C@@H](C)CC
|
|
| InChI |
InChI=1S/C22H28O7/c1-6-8-9-27-19(25)21(18(24)13(3)7-2)22(29-21)16-12-28-14(4)10-15(16)11-17(23)20(22,5)26/h10-13,26H,6-9H2,1-5H3/t13-,20-,21+,22+/m0/s1
|
|
| InChIKey |
DGWZNXVWPPDPOP-KZPWJOJVSA-N
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|
| Synonyms |
Phomopsone C
|
|
| CAS | NA | |
| PubChem CID | 156582438 | |
| 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: | 404.5 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 8 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 102.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 29 | QED Weighted: | 0.3 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.954 | MDCK Permeability: | 0.00002060 |
| Pgp-inhibitor: | 0.997 | Pgp-substrate: | 0.028 |
| Human Intestinal Absorption (HIA): | 0.35 | 20% Bioavailability (F20%): | 0.978 |
| 30% Bioavailability (F30%): | 0.585 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.757 | Plasma Protein Binding (PPB): | 77.51% |
| Volume Distribution (VD): | 1.965 | Fu: | 21.53% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.614 | CYP1A2-substrate: | 0.903 |
| CYP2C19-inhibitor: | 0.719 | CYP2C19-substrate: | 0.86 |
| CYP2C9-inhibitor: | 0.565 | CYP2C9-substrate: | 0.004 |
| CYP2D6-inhibitor: | 0.01 | CYP2D6-substrate: | 0.051 |
| CYP3A4-inhibitor: | 0.62 | CYP3A4-substrate: | 0.929 |
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ADMET: Excretion
| Clearance (CL): | 4.256 | Half-life (T1/2): | 0.808 |
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ADMET: Toxicity
| hERG Blockers: | 0.05 | Human Hepatotoxicity (H-HT): | 0.918 |
| Drug-inuced Liver Injury (DILI): | 0.953 | AMES Toxicity: | 0.972 |
| Rat Oral Acute Toxicity: | 0.714 | Maximum Recommended Daily Dose: | 0.511 |
| Skin Sensitization: | 0.821 | Carcinogencity: | 0.95 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.027 |
| Respiratory Toxicity: | 0.165 |
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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 | ||
| ENC002773 |  |
0.441 | D0WY9N |  |
0.258 | ||
| ENC004374 |  |
0.402 | D03SXE |  |
0.232 | ||
| ENC002774 |  |
0.400 | D0X2LV |  |
0.228 | ||
| ENC005364 |  |
0.400 | D0E9WO |  |
0.225 | ||
| ENC004373 |  |
0.388 | D0HD9K |  |
0.222 | ||
| ENC003987 |  |
0.326 | D0G7DJ |  |
0.222 | ||
| ENC004586 |  |
0.306 | D0H2SY |  |
0.219 | ||
| ENC002329 |  |
0.303 | D00AEQ |  |
0.215 | ||
| ENC002328 |  |
0.303 | D05RXI |  |
0.213 | ||
| ENC002775 |  |
0.303 | D09WYX |  |
0.212 | ||