NPs Basic Information
|
Name |
Penialidin F
|
| Molecular Formula | C13H12O6 | |
| IUPAC Name* |
3,7,8-trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one
|
|
| SMILES |
CC1(CC2=C(CO1)C(=O)C3=CC(=C(C=C3O2)O)O)O
|
|
| InChI |
InChI=1S/C13H12O6/c1-13(17)4-11-7(5-18-13)12(16)6-2-8(14)9(15)3-10(6)19-11/h2-3,14-15,17H,4-5H2,1H3
|
|
| InChIKey |
LJBQMFMENPSWTI-UHFFFAOYSA-N
|
|
| Synonyms |
Penialidin F; NCGC00380407-01!3,7,8-trihydroxy-3-methyl-1,4-dihydropyrano[4,3-b]chromen-10-one
|
|
| CAS | NA | |
| PubChem CID | 45359179 | |
| 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: | 264.23 | ALogp: | 0.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 3 |
| Heavy Atoms: | 19 | QED Weighted: | 0.622 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.759 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.02 |
| Human Intestinal Absorption (HIA): | 0.092 | 20% Bioavailability (F20%): | 0.056 |
| 30% Bioavailability (F30%): | 0.974 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.057 | Plasma Protein Binding (PPB): | 70.37% |
| Volume Distribution (VD): | 0.798 | Fu: | 34.81% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.651 | CYP1A2-substrate: | 0.926 |
| CYP2C19-inhibitor: | 0.048 | CYP2C19-substrate: | 0.091 |
| CYP2C9-inhibitor: | 0.152 | CYP2C9-substrate: | 0.402 |
| CYP2D6-inhibitor: | 0.064 | CYP2D6-substrate: | 0.274 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.176 |
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ADMET: Excretion
| Clearance (CL): | 11.816 | Half-life (T1/2): | 0.867 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.621 |
| Drug-inuced Liver Injury (DILI): | 0.955 | AMES Toxicity: | 0.666 |
| Rat Oral Acute Toxicity: | 0.486 | Maximum Recommended Daily Dose: | 0.095 |
| Skin Sensitization: | 0.874 | Carcinogencity: | 0.074 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.515 |
| Respiratory Toxicity: | 0.391 |
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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 |  |
0.609 | D0K8KX |  |
0.287 | ||
| ENC003772 |  |
0.545 | D04AIT |  |
0.279 | ||
| ENC004953 |  |
0.444 | D07MGA |  |
0.256 | ||
| ENC005360 |  |
0.390 | D06GCK |  |
0.235 | ||
| ENC002609 |  |
0.390 | D02PMO |  |
0.232 | ||
| ENC004389 |  |
0.387 | D0G5UB |  |
0.231 | ||
| ENC003861 |  |
0.387 | D0Z4XW |  |
0.230 | ||
| ENC001747 |  |
0.385 | D02FCQ |  |
0.222 | ||
| ENC004142 |  |
0.384 | D0FA2O |  |
0.222 | ||
| ENC000880 |  |
0.380 | D07UXP |  |
0.221 | ||