NPs Basic Information
|
Name |
Penialidin A
|
| Molecular Formula | C14H12O8 | |
| IUPAC Name* |
(3R)-3,7,8-trihydroxy-3-methyl-10-oxo-1,4-dihydropyrano[4,3-b]chromene-6-carboxylic acid
|
|
| SMILES |
C[C@@]1(CC2=C(CO1)C(=O)C3=CC(=C(C(=C3O2)C(=O)O)O)O)O
|
|
| InChI |
InChI=1S/C14H12O8/c1-14(20)3-8-6(4-21-14)10(16)5-2-7(15)11(17)9(13(18)19)12(5)22-8/h2,15,17,20H,3-4H2,1H3,(H,18,19)/t14-/m1/s1
|
|
| InChIKey |
WHDZYZDPVJODPJ-CQSZACIVSA-N
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|
| Synonyms |
Penialidin A
|
|
| CAS | NA | |
| PubChem CID | 139584805 | |
| 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: | 308.24 | ALogp: | 0.3 |
| HBD: | 4 | HBA: | 8 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 134.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.574 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.891 | MDCK Permeability: | 0.00001090 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.066 |
| Human Intestinal Absorption (HIA): | 0.849 | 20% Bioavailability (F20%): | 0.887 |
| 30% Bioavailability (F30%): | 0.996 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.04 | Plasma Protein Binding (PPB): | 84.27% |
| Volume Distribution (VD): | 0.985 | Fu: | 16.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.036 | CYP1A2-substrate: | 0.568 |
| CYP2C19-inhibitor: | 0.023 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.177 | CYP2C9-substrate: | 0.073 |
| CYP2D6-inhibitor: | 0.021 | CYP2D6-substrate: | 0.114 |
| CYP3A4-inhibitor: | 0.029 | CYP3A4-substrate: | 0.027 |
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ADMET: Excretion
| Clearance (CL): | 2.489 | Half-life (T1/2): | 0.885 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.932 |
| Drug-inuced Liver Injury (DILI): | 0.993 | AMES Toxicity: | 0.098 |
| Rat Oral Acute Toxicity: | 0.342 | Maximum Recommended Daily Dose: | 0.009 |
| Skin Sensitization: | 0.722 | Carcinogencity: | 0.115 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.019 |
| Respiratory Toxicity: | 0.468 |
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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 | ||
| ENC002670 |  |
0.609 | D07UXP |  |
0.244 | ||
| ENC003632 |  |
0.589 | D0G5UB |  |
0.240 | ||
| ENC004953 |  |
0.531 | D0K8KX |  |
0.240 | ||
| ENC003720 |  |
0.476 | D08LTU |  |
0.227 | ||
| ENC000664 |  |
0.432 | D01XDL |  |
0.227 | ||
| ENC000709 |  |
0.388 | D0YH0N |  |
0.223 | ||
| ENC000880 |  |
0.349 | D08NQZ |  |
0.222 | ||
| ENC003772 |  |
0.346 | D06FVX |  |
0.222 | ||
| ENC003859 |  |
0.341 | D04AIT |  |
0.219 | ||
| ENC004733 |  |
0.337 | D0R6RC |  |
0.218 | ||