NPs Basic Information
|
Name |
Pericoannonsin A
|
| Molecular Formula | C21H33NO4 | |
| IUPAC Name* |
3-(1-but-2-en-2-yl-3-hydroxy-7-methyl-1,4,4a,5,8,8a-hexahydroisochromen-3-yl)-5-(2-hydroxypropyl)pyrrolidin-2-one
|
|
| SMILES |
CC=C(C)C1OC(O)(C2CC(CC(C)O)NC2=O)CC2CC=C(C)CC21
|
|
| InChI |
InChI=1S/C21H33NO4/c1-5-13(3)19-17-8-12(2)6-7-15(17)11-21(25,26-19)18-10-16(9-14(4)23)22-20(18)24/h5-6,14-19,23,25H,7-11H2,1-4H3,(H,22,24)/b13-5+/t14?,15-,16+,17+,18-,19-,21-/m1/s1
|
|
| InChIKey |
NCQLEDKSRPGNPB-BIKBJXMWSA-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: | 363.5 | ALogp: | 2.7 |
| HBD: | 3 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 78.8 | Aromatic Rings: | 3 |
| Heavy Atoms: | 26 | QED Weighted: | 0.668 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.802 | MDCK Permeability: | 0.00002330 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.05 |
| Human Intestinal Absorption (HIA): | 0.14 | 20% Bioavailability (F20%): | 0.193 |
| 30% Bioavailability (F30%): | 0.105 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.589 | Plasma Protein Binding (PPB): | 81.43% |
| Volume Distribution (VD): | 1.992 | Fu: | 8.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.027 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.695 |
| CYP2C9-inhibitor: | 0.035 | CYP2C9-substrate: | 0.371 |
| CYP2D6-inhibitor: | 0.006 | CYP2D6-substrate: | 0.334 |
| CYP3A4-inhibitor: | 0.376 | CYP3A4-substrate: | 0.313 |
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ADMET: Excretion
| Clearance (CL): | 16.018 | Half-life (T1/2): | 0.138 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.79 |
| Drug-inuced Liver Injury (DILI): | 0.039 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.256 | Maximum Recommended Daily Dose: | 0.389 |
| Skin Sensitization: | 0.154 | Carcinogencity: | 0.086 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.01 |
| Respiratory Toxicity: | 0.032 |
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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 | ||
| ENC003806 |  |
0.294 | D0W2EK |  |
0.241 | ||
| ENC004491 |  |
0.291 | D02JNM |  |
0.224 | ||
| ENC003585 |  |
0.280 | D0Y2YP |  |
0.220 | ||
| ENC003807 |  |
0.280 | D08PIQ |  |
0.220 | ||
| ENC003434 |  |
0.279 | D04SFH |  |
0.219 | ||
| ENC005050 |  |
0.271 | D0E9KA |  |
0.214 | ||
| ENC003433 |  |
0.270 | D09WYX |  |
0.214 | ||
| ENC004222 |  |
0.269 | D0P0HT |  |
0.212 | ||
| ENC004488 |  |
0.267 | D0V9DZ |  |
0.210 | ||
| ENC002271 |  |
0.265 | D0D2TN |  |
0.210 | ||