NPs Basic Information
|
Name |
Peniaphilone I
|
| Molecular Formula | C19H23ClO5 | |
| IUPAC Name* |
5-chloro-7,8-dihydroxy-3-(6-hydroxy-3,5-dimethylhepta-1,3-dienyl)-7-methyl-8H-isochromen-6-one
|
|
| SMILES |
CC(C=CC1=CC2=C(Cl)C(=O)C(C)(O)C(O)C2=CO1)=CC(C)C(C)O
|
|
| InChI |
InChI=1S/C19H23ClO5/c1-10(7-11(2)12(3)21)5-6-13-8-14-15(9-25-13)17(22)19(4,24)18(23)16(14)20/h5-9,11-12,17,21-22,24H,1-4H3/b6-5+,10-7+/t11-,12?,17-,19-/m1/s1
|
|
| InChIKey |
ZAUZCSLXHIWJMM-DDSFKYOKSA-N
|
|
| Synonyms |
NA
|
|
| CAS | NA | |
| PubChem CID | NA | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was calculated by STOUT. Reference: PMID:33906675.
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: | 366.84 | ALogp: | 2.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 25 | QED Weighted: | 0.665 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.843 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.237 | 20% Bioavailability (F20%): | 0.018 |
| 30% Bioavailability (F30%): | 0.214 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.958 | Plasma Protein Binding (PPB): | 83.14% |
| Volume Distribution (VD): | 2.346 | Fu: | 11.88% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.461 | CYP1A2-substrate: | 0.163 |
| CYP2C19-inhibitor: | 0.232 | CYP2C19-substrate: | 0.823 |
| CYP2C9-inhibitor: | 0.13 | CYP2C9-substrate: | 0.089 |
| CYP2D6-inhibitor: | 0.249 | CYP2D6-substrate: | 0.076 |
| CYP3A4-inhibitor: | 0.643 | CYP3A4-substrate: | 0.627 |
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ADMET: Excretion
| Clearance (CL): | 2.213 | Half-life (T1/2): | 0.551 |
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ADMET: Toxicity
| hERG Blockers: | 0.292 | Human Hepatotoxicity (H-HT): | 0.857 |
| Drug-inuced Liver Injury (DILI): | 0.263 | AMES Toxicity: | 0.387 |
| Rat Oral Acute Toxicity: | 0.906 | Maximum Recommended Daily Dose: | 0.939 |
| Skin Sensitization: | 0.884 | Carcinogencity: | 0.851 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.011 |
| Respiratory Toxicity: | 0.965 |
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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 | ||
| ENC001876 |  |
0.781 | D05QDC |  |
0.193 | ||
| ENC005436 |  |
0.750 | D0R6RC |  |
0.188 | ||
| ENC005435 |  |
0.750 | D0H6VY |  |
0.186 | ||
| ENC005432 |  |
0.610 | D0JE2E |  |
0.185 | ||
| ENC002778 |  |
0.591 | D0E9KA |  |
0.184 | ||
| ENC002610 |  |
0.591 | D03KIA |  |
0.183 | ||
| ENC002178 |  |
0.586 | D0Z1WA |  |
0.183 | ||
| ENC002777 |  |
0.560 | D0L5FY |  |
0.181 | ||
| ENC005844 |  |
0.522 | D0C1SF |  |
0.180 | ||
| ENC005878 |  |
0.522 | D06REO |  |
0.179 | ||