NPs Basic Information
|
Name |
pyrenosetin F
|
| Molecular Formula | C25H33NO5 | |
| IUPAC Name* |
5'-(hydroxymethyl)-1',4,7,9b-tetramethyl-3-(3-oxobut-1-enyl)spiro[3a,5a,6,7,8,9,9a-octahydro-3H-cyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione
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| SMILES |
CC(=O)C=CC1C2C(C)=CC3CC(C)CCC3C2(C)C(=O)C12C(=O)C(CO)N(C)C2=O
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| InChI |
InChI=1S/C25H33NO5/c1-13-6-8-17-16(10-13)11-14(2)20-18(9-7-15(3)28)25(22(30)24(17,20)4)21(29)19(12-27)26(5)23(25)31/h7,9,11,13,16-20,27H,6,8,10,12H2,1-5H3/b9-7+/t13-,16+,17-,18+,19+,20+,24+,25-/m0/s1
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| InChIKey |
LQXNTMMEAPEMLM-PYKULKNDSA-N
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| Synonyms |
NA
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| 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: | 427.54 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 91.8 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.424 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.89 | MDCK Permeability: | 0.00002560 |
| Pgp-inhibitor: | 0.959 | Pgp-substrate: | 0.406 |
| Human Intestinal Absorption (HIA): | 0.36 | 20% Bioavailability (F20%): | 0.012 |
| 30% Bioavailability (F30%): | 0.052 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.793 | Plasma Protein Binding (PPB): | 86.61% |
| Volume Distribution (VD): | 0.912 | Fu: | 10.95% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.744 |
| CYP2C19-inhibitor: | 0.088 | CYP2C19-substrate: | 0.918 |
| CYP2C9-inhibitor: | 0.025 | CYP2C9-substrate: | 0.196 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.085 |
| CYP3A4-inhibitor: | 0.631 | CYP3A4-substrate: | 0.942 |
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ADMET: Excretion
| Clearance (CL): | 12.704 | Half-life (T1/2): | 0.116 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.134 |
| Drug-inuced Liver Injury (DILI): | 0.78 | AMES Toxicity: | 0.014 |
| Rat Oral Acute Toxicity: | 0.729 | Maximum Recommended Daily Dose: | 0.904 |
| Skin Sensitization: | 0.05 | Carcinogencity: | 0.913 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.915 |
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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 | ||
 |
D0E9KA |  |
0.279 | ||||
|
D04SFH |  |
0.269 | ||||
|
D0I5DS |  |
0.258 | ||||
|
D06AEO |  |
0.252 | ||||
|
D0W2EK |  |
0.246 | ||||
|
D0D2TN |  |
0.238 | ||||
|
D04GJN |  |
0.238 | ||||
|
D0I2SD |  |
0.238 | ||||
|
D0X4RS |  |
0.237 | ||||
|
D0V2JK |  |
0.236 | ||||