NPs Basic Information
|
Name |
Penialidin B
|
| Molecular Formula | C15H14O8 | |
| IUPAC Name* |
(1R)-7,8-dihydroxy-1-methoxy-1-methyl-5-oxo-3,4-dihydropyrano[3,4-b]chromene-6-carboxylic acid
|
|
| SMILES |
C[C@@]1(C2=C(CCO1)C(=O)C3=C(O2)C=C(C(=C3C(=O)O)O)O)OC
|
|
| InChI |
InChI=1S/C15H14O8/c1-15(21-2)13-6(3-4-22-15)11(17)9-8(23-13)5-7(16)12(18)10(9)14(19)20/h5,16,18H,3-4H2,1-2H3,(H,19,20)/t15-/m1/s1
|
|
| InChIKey |
BBMNPWJIXCHDBW-OAHLLOKOSA-N
|
|
| Synonyms |
Penialidin B
|
|
| CAS | NA | |
| PubChem CID | 139587010 | |
| 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: | 322.27 | ALogp: | 0.8 |
| HBD: | 3 | HBA: | 8 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 123.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 23 | QED Weighted: | 0.714 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.449 | MDCK Permeability: | 0.00000712 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.115 |
| Human Intestinal Absorption (HIA): | 0.867 | 20% Bioavailability (F20%): | 0.744 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.056 | Plasma Protein Binding (PPB): | 88.21% |
| Volume Distribution (VD): | 0.977 | Fu: | 9.77% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.035 | CYP1A2-substrate: | 0.975 |
| CYP2C19-inhibitor: | 0.022 | CYP2C19-substrate: | 0.054 |
| CYP2C9-inhibitor: | 0.097 | CYP2C9-substrate: | 0.145 |
| CYP2D6-inhibitor: | 0.014 | CYP2D6-substrate: | 0.127 |
| CYP3A4-inhibitor: | 0.034 | CYP3A4-substrate: | 0.058 |
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ADMET: Excretion
| Clearance (CL): | 1.644 | Half-life (T1/2): | 0.917 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.605 |
| Drug-inuced Liver Injury (DILI): | 0.993 | AMES Toxicity: | 0.189 |
| Rat Oral Acute Toxicity: | 0.043 | Maximum Recommended Daily Dose: | 0.019 |
| Skin Sensitization: | 0.565 | Carcinogencity: | 0.141 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.03 |
| Respiratory Toxicity: | 0.396 |
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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 | ||
| ENC003635 |  |
0.476 | D06GCK |  |
0.272 | ||
| ENC003632 |  |
0.417 | D0K8KX |  |
0.258 | ||
| ENC000664 |  |
0.400 | D0G5UB |  |
0.245 | ||
| ENC002148 |  |
0.386 | D04AIT |  |
0.237 | ||
| ENC004953 |  |
0.380 | D0N1WU |  |
0.235 | ||
| ENC002135 |  |
0.374 | D07MGA |  |
0.230 | ||
| ENC002670 |  |
0.357 | D07UXP |  |
0.223 | ||
| ENC004289 |  |
0.356 | D0YH0N |  |
0.216 | ||
| ENC001749 |  |
0.356 | D03CQE |  |
0.214 | ||
| ENC002668 |  |
0.344 | D01XWG |  |
0.213 | ||