NPs Basic Information
|
Name |
Phomopsichin A
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
methyl (1R,3S)-7-hydroxy-1-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate
|
|
| SMILES |
C[C@H]1CC2=C([C@@H](O1)OC)C(=O)C3=C(C=C(C=C3O2)O)C(=O)OC
|
|
| InChI |
InChI=1S/C16H16O7/c1-7-4-10-13(16(21-3)22-7)14(18)12-9(15(19)20-2)5-8(17)6-11(12)23-10/h5-7,16-17H,4H2,1-3H3/t7-,16+/m0/s1
|
|
| InChIKey |
PGWKRBJNCRRVGG-HYORBCNSSA-N
|
|
| Synonyms |
Phomopsichin A
|
|
| CAS | NA | |
| PubChem CID | 139590404 | |
| 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: | 320.29 | ALogp: | 1.2 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.3 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.849 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.748 | MDCK Permeability: | 0.00003240 |
| Pgp-inhibitor: | 0.011 | Pgp-substrate: | 0.016 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.023 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.279 | Plasma Protein Binding (PPB): | 76.31% |
| Volume Distribution (VD): | 1.088 | Fu: | 21.45% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.516 | CYP1A2-substrate: | 0.971 |
| CYP2C19-inhibitor: | 0.115 | CYP2C19-substrate: | 0.663 |
| CYP2C9-inhibitor: | 0.259 | CYP2C9-substrate: | 0.316 |
| CYP2D6-inhibitor: | 0.038 | CYP2D6-substrate: | 0.313 |
| CYP3A4-inhibitor: | 0.333 | CYP3A4-substrate: | 0.175 |
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ADMET: Excretion
| Clearance (CL): | 2.407 | Half-life (T1/2): | 0.638 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.903 |
| Drug-inuced Liver Injury (DILI): | 0.974 | AMES Toxicity: | 0.706 |
| Rat Oral Acute Toxicity: | 0.213 | Maximum Recommended Daily Dose: | 0.908 |
| Skin Sensitization: | 0.626 | Carcinogencity: | 0.813 |
| Eye Corrosion: | 0.009 | Eye Irritation: | 0.228 |
| Respiratory Toxicity: | 0.807 |
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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 | ||
| ENC003858 |  |
0.679 | D06GCK |  |
0.257 | ||
| ENC004952 |  |
0.549 | D0G4KG |  |
0.247 | ||
| ENC003859 |  |
0.482 | D0C1SF |  |
0.243 | ||
| ENC003860 |  |
0.470 | D0G5UB |  |
0.242 | ||
| ENC002462 |  |
0.464 | D0K8KX |  |
0.242 | ||
| ENC003547 |  |
0.442 | D07MGA |  |
0.240 | ||
| ENC004949 |  |
0.435 | D04AIT |  |
0.235 | ||
| ENC003136 |  |
0.432 | D03CQE |  |
0.234 | ||
| ENC002690 |  |
0.432 | D0JL2K |  |
0.229 | ||
| ENC003814 |  |
0.422 | D0F7CS |  |
0.229 | ||