NPs Basic Information
|
Name |
Penilactone
|
| Molecular Formula | C16H16O6 | |
| IUPAC Name* |
3-hydroxy-9-methyl-8,16-dioxatricyclo[11.2.1.05,15]hexadeca-1,3,5(15)-triene-7,12,14-trione
|
|
| SMILES |
CC1CCC(=O)C2CC(=O)c3c(cc(O)cc3O2)CC(=O)O1
|
|
| InChI |
InChI=1S/C16H16O6/c1-8-2-3-11(18)13-7-12(19)16-9(5-15(20)21-8)4-10(17)6-14(16)22-13/h4,6,8,13,17H,2-3,5,7H2,1H3/t8-,13?/m0/s1
|
|
| InChIKey |
FVRXJARCVLXBHQ-OADYLZGLSA-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: | 304.3 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 89.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 22 | QED Weighted: | 0.738 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.874 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.903 |
| Human Intestinal Absorption (HIA): | 0.024 | 20% Bioavailability (F20%): | 0.036 |
| 30% Bioavailability (F30%): | 0.98 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.032 | Plasma Protein Binding (PPB): | 76.08% |
| Volume Distribution (VD): | 0.878 | Fu: | 27.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.589 | CYP1A2-substrate: | 0.257 |
| CYP2C19-inhibitor: | 0.092 | CYP2C19-substrate: | 0.118 |
| CYP2C9-inhibitor: | 0.172 | CYP2C9-substrate: | 0.928 |
| CYP2D6-inhibitor: | 0.105 | CYP2D6-substrate: | 0.368 |
| CYP3A4-inhibitor: | 0.119 | CYP3A4-substrate: | 0.288 |
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ADMET: Excretion
| Clearance (CL): | 9.778 | Half-life (T1/2): | 0.888 |
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ADMET: Toxicity
| hERG Blockers: | 0.005 | Human Hepatotoxicity (H-HT): | 0.179 |
| Drug-inuced Liver Injury (DILI): | 0.569 | AMES Toxicity: | 0.07 |
| Rat Oral Acute Toxicity: | 0.601 | Maximum Recommended Daily Dose: | 0.918 |
| Skin Sensitization: | 0.219 | Carcinogencity: | 0.07 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.023 |
| Respiratory Toxicity: | 0.163 |
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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 | ||
| ENC005642 |  |
0.690 | D07MGA |  |
0.356 | ||
| ENC005644 |  |
0.551 | D04JHN |  |
0.274 | ||
| ENC000974 |  |
0.551 | D02NSF |  |
0.242 | ||
| ENC005138 |  |
0.551 | D00ZFP |  |
0.242 | ||
| ENC005137 |  |
0.531 | D0X5KF |  |
0.240 | ||
| ENC002313 |  |
0.531 | D03YVO |  |
0.227 | ||
| ENC002312 |  |
0.531 | D0L1JW |  |
0.226 | ||
| ENC001430 |  |
0.526 | D03SKD |  |
0.223 | ||
| ENC003140 |  |
0.506 | D0PG8O |  |
0.222 | ||
| ENC003117 |  |
0.506 | D0A3ZU |  |
0.221 | ||