NPs Basic Information
|
Name |
Phomopsichin C
|
| Molecular Formula | C16H16O7 | |
| IUPAC Name* |
methyl (3R)-6-hydroxy-7-methoxy-3-methyl-10-oxo-3,4-dihydro-1H-pyrano[4,3-b]chromene-9-carboxylate
|
|
| SMILES |
C[C@@H]1CC2=C(CO1)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)O
|
|
| InChI |
InChI=1S/C16H16O7/c1-7-4-10-9(6-22-7)13(17)12-8(16(19)21-3)5-11(20-2)14(18)15(12)23-10/h5,7,18H,4,6H2,1-3H3/t7-/m1/s1
|
|
| InChIKey |
IDMHVJFKTOQOTJ-SSDOTTSWSA-N
|
|
| Synonyms |
Phomopsichin C
|
|
| CAS | NA | |
| PubChem CID | 139590406 | |
| 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: | -4.762 | MDCK Permeability: | 0.00002720 |
| Pgp-inhibitor: | 0.093 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.01 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.034 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.16 | Plasma Protein Binding (PPB): | 77.15% |
| Volume Distribution (VD): | 0.996 | Fu: | 15.09% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.733 | CYP1A2-substrate: | 0.978 |
| CYP2C19-inhibitor: | 0.188 | CYP2C19-substrate: | 0.644 |
| CYP2C9-inhibitor: | 0.577 | CYP2C9-substrate: | 0.545 |
| CYP2D6-inhibitor: | 0.026 | CYP2D6-substrate: | 0.268 |
| CYP3A4-inhibitor: | 0.234 | CYP3A4-substrate: | 0.18 |
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ADMET: Excretion
| Clearance (CL): | 3.971 | Half-life (T1/2): | 0.787 |
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ADMET: Toxicity
| hERG Blockers: | 0.002 | Human Hepatotoxicity (H-HT): | 0.964 |
| Drug-inuced Liver Injury (DILI): | 0.98 | AMES Toxicity: | 0.501 |
| Rat Oral Acute Toxicity: | 0.5 | Maximum Recommended Daily Dose: | 0.223 |
| Skin Sensitization: | 0.515 | Carcinogencity: | 0.493 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.036 |
| Respiratory Toxicity: | 0.341 |
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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 | ||
| ENC004953 |  |
0.707 | D0C1SF |  |
0.280 | ||
| ENC003858 |  |
0.679 | D0G4KG |  |
0.275 | ||
| ENC004952 |  |
0.602 | D06GCK |  |
0.269 | ||
| ENC004951 |  |
0.550 | D0F7CS |  |
0.261 | ||
| ENC004950 |  |
0.550 | D09DHY |  |
0.243 | ||
| ENC004956 |  |
0.537 | D07MGA |  |
0.240 | ||
| ENC003857 |  |
0.482 | D01XWG |  |
0.239 | ||
| ENC002197 |  |
0.455 | D0J4IX |  |
0.238 | ||
| ENC006066 |  |
0.447 | D03CQE |  |
0.234 | ||
| ENC003814 |  |
0.422 | D0D4HN |  |
0.233 | ||