NPs Basic Information
|
Name |
Phomopsichin B
|
| Molecular Formula | C17H18O8 | |
| IUPAC Name* |
methyl (1S,3R)-6-hydroxy-1,7-dimethoxy-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(O2)C(=C(C=C3C(=O)OC)OC)O
|
|
| InChI |
InChI=1S/C17H18O8/c1-7-5-9-12(17(23-4)24-7)14(19)11-8(16(20)22-3)6-10(21-2)13(18)15(11)25-9/h6-7,17-18H,5H2,1-4H3/t7-,17+/m1/s1
|
|
| InChIKey |
YRKLCQUFDCORNN-GJEGPGMTSA-N
|
|
| Synonyms |
Phomopsichin B
|
|
| CAS | NA | |
| PubChem CID | 139590405 | |
| 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: | 350.3 | ALogp: | 1.1 |
| HBD: | 1 | HBA: | 8 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 101.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 25 | QED Weighted: | 0.842 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.769 | MDCK Permeability: | 0.00003770 |
| Pgp-inhibitor: | 0.587 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.012 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.011 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.23 | Plasma Protein Binding (PPB): | 76.44% |
| Volume Distribution (VD): | 1.081 | Fu: | 14.63% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.235 | CYP1A2-substrate: | 0.986 |
| CYP2C19-inhibitor: | 0.056 | CYP2C19-substrate: | 0.873 |
| CYP2C9-inhibitor: | 0.44 | CYP2C9-substrate: | 0.292 |
| CYP2D6-inhibitor: | 0.019 | CYP2D6-substrate: | 0.21 |
| CYP3A4-inhibitor: | 0.235 | CYP3A4-substrate: | 0.309 |
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ADMET: Excretion
| Clearance (CL): | 3.67 | Half-life (T1/2): | 0.554 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.961 |
| Drug-inuced Liver Injury (DILI): | 0.987 | AMES Toxicity: | 0.61 |
| Rat Oral Acute Toxicity: | 0.494 | Maximum Recommended Daily Dose: | 0.238 |
| Skin Sensitization: | 0.557 | Carcinogencity: | 0.848 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.047 |
| Respiratory Toxicity: | 0.798 |
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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 | ||
| ENC004952 |  |
0.780 | D0C1SF |  |
0.304 | ||
| ENC003857 |  |
0.679 | D06GCK |  |
0.280 | ||
| ENC003859 |  |
0.679 | D0G4KG |  |
0.260 | ||
| ENC004953 |  |
0.565 | D09DHY |  |
0.254 | ||
| ENC004950 |  |
0.536 | D04TDQ |  |
0.254 | ||
| ENC004951 |  |
0.536 | D0D4HN |  |
0.244 | ||
| ENC004956 |  |
0.506 | D0F7CS |  |
0.240 | ||
| ENC006065 |  |
0.478 | D01XWG |  |
0.239 | ||
| ENC003548 |  |
0.441 | D02LZB |  |
0.233 | ||
| ENC002197 |  |
0.430 | D07MGA |  |
0.229 | ||