NPs Basic Information
|
Name |
pyrenosetin E
|
| Molecular Formula | C25H35NO5 | |
| IUPAC Name* |
3-(3-hydroxybut-1-enyl)-5'-(hydroxymethyl)-1',4,7,9b-tetramethylspiro[3,3a,5a,6,7,8,9,9a-octahydrocyclopenta[a]naphthalene-2,3'-pyrrolidine]-1,2',4'-trione
|
|
| SMILES |
CC1=CC2CC(C)CCC2C2(C)C(=O)C3(C(=O)C(CO)N(C)C3=O)C(C=CC(C)O)C12
|
|
| InChI |
InChI=1S/C25H35NO5/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/h7,9,11,13,15-20,27-28H,6,8,10,12H2,1-5H3/b9-7+/t13-,15-,16+,17-,18+,19-,20+,24+,25+/m0/s1
|
|
| InChIKey |
JBZGVPJZPTUTAU-OBGJEZBRSA-N
|
|
| 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: | 429.56 | ALogp: | 2.1 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.9 | Aromatic Rings: | 4 |
| Heavy Atoms: | 31 | QED Weighted: | 0.531 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.883 | MDCK Permeability: | 0.00009290 |
| Pgp-inhibitor: | 0.125 | Pgp-substrate: | 0.859 |
| Human Intestinal Absorption (HIA): | 0.327 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.025 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.872 | Plasma Protein Binding (PPB): | 78.22% |
| Volume Distribution (VD): | 0.97 | Fu: | 23.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.004 | CYP1A2-substrate: | 0.867 |
| CYP2C19-inhibitor: | 0.078 | CYP2C19-substrate: | 0.93 |
| CYP2C9-inhibitor: | 0.019 | CYP2C9-substrate: | 0.521 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.107 |
| CYP3A4-inhibitor: | 0.826 | CYP3A4-substrate: | 0.935 |
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ADMET: Excretion
| Clearance (CL): | 11.9 | Half-life (T1/2): | 0.098 |
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ADMET: Toxicity
| hERG Blockers: | 0.001 | Human Hepatotoxicity (H-HT): | 0.078 |
| Drug-inuced Liver Injury (DILI): | 0.893 | AMES Toxicity: | 0.008 |
| Rat Oral Acute Toxicity: | 0.714 | Maximum Recommended Daily Dose: | 0.101 |
| Skin Sensitization: | 0.031 | Carcinogencity: | 0.308 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.803 |
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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 |  |
0.260 | ||||
|
D0I5DS |  |
0.248 | ||||
|
D0W2EK |  |
0.238 | ||||
|
D04SFH |  |
0.238 | ||||
|
D0IL7L |  |
0.222 | ||||
|
D0IX6I |  |
0.222 | ||||
|
D06AEO |  |
0.222 | ||||
|
D0I1LH |  |
0.220 | ||||
|
D0CZ1Q |  |
0.219 | ||||
|
D0D2TN |  |
0.219 | ||||