NPs Basic Information
|
Name |
Flavipesin B
|
| Molecular Formula | C19H16O5 | |
| IUPAC Name* |
methyl (2R)-2-benzyl-4-hydroxy-5-oxo-3-phenylfuran-2-carboxylate
|
|
| SMILES |
COC(=O)[C@]1(C(=C(C(=O)O1)O)C2=CC=CC=C2)CC3=CC=CC=C3
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|
| InChI |
InChI=1S/C19H16O5/c1-23-18(22)19(12-13-8-4-2-5-9-13)15(16(20)17(21)24-19)14-10-6-3-7-11-14/h2-11,20H,12H2,1H3/t19-/m1/s1
|
|
| InChIKey |
ZBPZVOKACTVJJJ-LJQANCHMSA-N
|
|
| Synonyms |
Flavipesin B; CHEMBL3753427; DTXSID801129259; Methyl (2R)-2,5-dihydro-4-hydroxy-5-oxo-3-phenyl-2-(phenylmethyl)-2-furancarboxylate; 1638621-98-3
|
|
| CAS | 1638621-98-3 | |
| PubChem CID | 127035651 | |
| ChEMBL ID | CHEMBL3753427 |
*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: | 324.3 | ALogp: | 3.2 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 72.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 24 | QED Weighted: | 0.872 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.803 | MDCK Permeability: | 0.00005130 |
| Pgp-inhibitor: | 0.941 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.926 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.833 | Plasma Protein Binding (PPB): | 96.22% |
| Volume Distribution (VD): | 0.479 | Fu: | 4.56% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.509 | CYP1A2-substrate: | 0.561 |
| CYP2C19-inhibitor: | 0.964 | CYP2C19-substrate: | 0.205 |
| CYP2C9-inhibitor: | 0.937 | CYP2C9-substrate: | 0.09 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.176 |
| CYP3A4-inhibitor: | 0.864 | CYP3A4-substrate: | 0.551 |
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ADMET: Excretion
| Clearance (CL): | 8.467 | Half-life (T1/2): | 0.103 |
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ADMET: Toxicity
| hERG Blockers: | 0.029 | Human Hepatotoxicity (H-HT): | 0.418 |
| Drug-inuced Liver Injury (DILI): | 0.93 | AMES Toxicity: | 0.184 |
| Rat Oral Acute Toxicity: | 0.514 | Maximum Recommended Daily Dose: | 0.051 |
| Skin Sensitization: | 0.23 | Carcinogencity: | 0.291 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.032 |
| Respiratory Toxicity: | 0.031 |
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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 | ||
| ENC003697 |  |
0.821 | D0G1VX |  |
0.456 | ||
| ENC003616 |  |
0.593 | D0M9DC |  |
0.435 | ||
| ENC003032 |  |
0.556 | D09VXM |  |
0.421 | ||
| ENC002571 |  |
0.556 | D0E3OF |  |
0.400 | ||
| ENC003721 |  |
0.495 | D0E4DW |  |
0.382 | ||
| ENC004518 |  |
0.461 | D04DXN |  |
0.379 | ||
| ENC004517 |  |
0.461 | D0T5UL |  |
0.379 | ||
| ENC004519 |  |
0.461 | D0QV5T |  |
0.376 | ||
| ENC003597 |  |
0.460 | D0Y7EM |  |
0.373 | ||
| ENC001050 |  |
0.458 | D07HQC |  |
0.371 | ||