NPs Basic Information
|
Name |
Penialidin C
|
| Molecular Formula | C14H10O7 | |
| IUPAC Name* |
7,8-dihydroxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-6-carboxylic acid
|
|
| SMILES |
CC1=CC2=C(CO1)C(=O)C3=CC(=C(C(=C3O2)C(=O)O)O)O
|
|
| InChI |
InChI=1S/C14H10O7/c1-5-2-9-7(4-20-5)11(16)6-3-8(15)12(17)10(14(18)19)13(6)21-9/h2-3,15,17H,4H2,1H3,(H,18,19)
|
|
| InChIKey |
LNXRMENPHZVMHE-UHFFFAOYSA-N
|
|
| Synonyms |
Penialidin C
|
|
| CAS | NA | |
| PubChem CID | 139584746 | |
| 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: | 290.22 | ALogp: | 1.3 |
| HBD: | 3 | HBA: | 7 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 113.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.69 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.573 | MDCK Permeability: | 0.00001380 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.213 |
| Human Intestinal Absorption (HIA): | 0.23 | 20% Bioavailability (F20%): | 0.272 |
| 30% Bioavailability (F30%): | 0.212 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.046 | Plasma Protein Binding (PPB): | 86.31% |
| Volume Distribution (VD): | 0.881 | Fu: | 15.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.051 | CYP1A2-substrate: | 0.258 |
| CYP2C19-inhibitor: | 0.026 | CYP2C19-substrate: | 0.05 |
| CYP2C9-inhibitor: | 0.262 | CYP2C9-substrate: | 0.099 |
| CYP2D6-inhibitor: | 0.073 | CYP2D6-substrate: | 0.12 |
| CYP3A4-inhibitor: | 0.045 | CYP3A4-substrate: | 0.025 |
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ADMET: Excretion
| Clearance (CL): | 1.917 | Half-life (T1/2): | 0.925 |
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ADMET: Toxicity
| hERG Blockers: | 0.003 | Human Hepatotoxicity (H-HT): | 0.946 |
| Drug-inuced Liver Injury (DILI): | 0.995 | AMES Toxicity: | 0.672 |
| Rat Oral Acute Toxicity: | 0.97 | Maximum Recommended Daily Dose: | 0.806 |
| Skin Sensitization: | 0.77 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.157 |
| Respiratory Toxicity: | 0.298 |
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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 | ||
| ENC003772 |  |
0.597 | D07UXP |  |
0.279 | ||
| ENC003635 |  |
0.589 | D0K8KX |  |
0.258 | ||
| ENC000664 |  |
0.541 | D0G5UB |  |
0.258 | ||
| ENC003720 |  |
0.417 | D06FVX |  |
0.250 | ||
| ENC002865 |  |
0.383 | D0Y7PG |  |
0.247 | ||
| ENC004733 |  |
0.375 | D0FA2O |  |
0.238 | ||
| ENC000925 |  |
0.373 | D04AIT |  |
0.237 | ||
| ENC002670 |  |
0.363 | D02PMO |  |
0.233 | ||
| ENC001505 |  |
0.354 | D0Z4XW |  |
0.231 | ||
| ENC003861 |  |
0.346 | D07MGA |  |
0.229 | ||