NPs Basic Information
|
Name |
Penipentenone A
|
| Molecular Formula | C13H16O3 | |
| IUPAC Name* |
2-(hydroxymethyl)-3-methyl-5-(2-methyl-5-oxocyclopenten-1-yl)cyclopent-2-en-1-one
|
|
| SMILES |
CC1=C(CO)C(=O)C(C2=C(C)CCC2=O)C1
|
|
| InChI |
InChI=1S/C13H16O3/c1-7-3-4-11(15)12(7)9-5-8(2)10(6-14)13(9)16/h9,14H,3-6H2,1-2H3/t9-/m0/s1
|
|
| InChIKey |
NZPVWCRRTSIFPN-VIFPVBQESA-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: | 220.27 | ALogp: | 1.6 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 54.4 | Aromatic Rings: | 2 |
| Heavy Atoms: | 16 | QED Weighted: | 0.775 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.564 | MDCK Permeability: | 0.00002390 |
| Pgp-inhibitor: | 0.019 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.001 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.721 | Plasma Protein Binding (PPB): | 57.19% |
| Volume Distribution (VD): | 1.497 | Fu: | 49.59% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.026 | CYP1A2-substrate: | 0.288 |
| CYP2C19-inhibitor: | 0.033 | CYP2C19-substrate: | 0.612 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.091 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.172 |
| CYP3A4-inhibitor: | 0.078 | CYP3A4-substrate: | 0.38 |
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ADMET: Excretion
| Clearance (CL): | 9.572 | Half-life (T1/2): | 0.681 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.115 |
| Drug-inuced Liver Injury (DILI): | 0.946 | AMES Toxicity: | 0.026 |
| Rat Oral Acute Toxicity: | 0.137 | Maximum Recommended Daily Dose: | 0.565 |
| Skin Sensitization: | 0.762 | Carcinogencity: | 0.515 |
| Eye Corrosion: | 0.939 | Eye Irritation: | 0.405 |
| Respiratory Toxicity: | 0.908 |
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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 | ||
| ENC002343 |  |
0.457 | D0YH0N |  |
0.222 | ||
| ENC000476 |  |
0.362 | D09TPF |  |
0.205 | ||
| ENC001459 |  |
0.310 | D0G8BV |  |
0.202 | ||
| ENC005910 |  |
0.279 | D0K7WK |  |
0.191 | ||
| ENC004789 |  |
0.277 | D00IUG |  |
0.188 | ||
| ENC001331 |  |
0.277 | D0IX6I |  |
0.188 | ||
| ENC005034 |  |
0.274 | D0Y0GH |  |
0.187 | ||
| ENC004123 |  |
0.274 | D00ETS |  |
0.187 | ||
| ENC004364 |  |
0.265 | D0CL9S |  |
0.187 | ||
| ENC001024 |  |
0.260 | D0Q5NX |  |
0.185 | ||