NPs Basic Information
|
Name |
pyripyropene E
|
| Molecular Formula | C27H33NO5 | |
| IUPAC Name* |
(2,6,6,10-tetramethyl-16-oxo-14-pyridin-3-yl-11,15-dioxatetracyclo[8.8.0.02,7.012,17]octadeca-12(17),13-dien-5-yl)acetate
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|
| SMILES |
CC(=O)OC1CCC2(C)C3Cc4c(cc(-c5cccnc5)oc4=O)OC3(C)CCC2C1(C)C
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| InChI |
InChI=1S/C27H33NO5/c1-16(29)31-23-9-10-26(4)21(25(23,2)3)8-11-27(5)22(26)13-18-20(33-27)14-19(32-24(18)30)17-7-6-12-28-15-17/h6-7,12,14-15,21-23H,8-11,13H2,1-5H3/t21?,22?,23-,26-,27+/m0/s1
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| InChIKey |
SDKNSMCWHHTGRG-JRVIFYSRSA-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: | 451.56 | ALogp: | 5.2 |
| HBD: | 0 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.6 | Aromatic Rings: | 5 |
| Heavy Atoms: | 33 | QED Weighted: | 0.563 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.818 | MDCK Permeability: | 0.00002050 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.066 |
| 30% Bioavailability (F30%): | 0.984 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.332 | Plasma Protein Binding (PPB): | 95.43% |
| Volume Distribution (VD): | 1.566 | Fu: | 6.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.17 | CYP1A2-substrate: | 0.383 |
| CYP2C19-inhibitor: | 0.235 | CYP2C19-substrate: | 0.723 |
| CYP2C9-inhibitor: | 0.539 | CYP2C9-substrate: | 0.485 |
| CYP2D6-inhibitor: | 0.016 | CYP2D6-substrate: | 0.561 |
| CYP3A4-inhibitor: | 0.675 | CYP3A4-substrate: | 0.414 |
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ADMET: Excretion
| Clearance (CL): | 3.336 | Half-life (T1/2): | 0.077 |
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ADMET: Toxicity
| hERG Blockers: | 0.046 | Human Hepatotoxicity (H-HT): | 0.635 |
| Drug-inuced Liver Injury (DILI): | 0.623 | AMES Toxicity: | 0.007 |
| Rat Oral Acute Toxicity: | 0.074 | Maximum Recommended Daily Dose: | 0.903 |
| Skin Sensitization: | 0.113 | Carcinogencity: | 0.026 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.009 |
| Respiratory Toxicity: | 0.962 |
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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 | ||
| ENC002192 |  |
0.889 | D06CNP |  |
0.378 | ||
| ENC002044 |  |
0.806 | D02STN |  |
0.305 | ||
| ENC003422 |  |
0.597 | D0F1UL |  |
0.258 | ||
| ENC001980 |  |
0.566 | D04GJN |  |
0.250 | ||
| ENC003130 |  |
0.560 | D0T7ZQ |  |
0.246 | ||
| ENC002118 |  |
0.545 | D0C7JF |  |
0.242 | ||
| ENC003423 |  |
0.520 | D0V4WD |  |
0.240 | ||
| ENC002198 |  |
0.500 | D0V2JK |  |
0.239 | ||
| ENC002412 |  |
0.470 | D07BSQ |  |
0.238 | ||
| ENC002037 |  |
0.452 | D02CJX |  |
0.237 | ||