NPs Basic Information
|
Name |
Purpurolide A
|
| Molecular Formula | C17H22O7 | |
| IUPAC Name* |
2-(5'-hydroxy-1,4'-dimethyl-2-oxospiro[3,7-dioxabicyclo[4.1.0]heptane-4,8'-cyclopent-3-ene]-1'-yl)ethylacetate
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| SMILES |
CC(=O)OCCC1CC=C(C)C12COC1(OC(=O)C3(C)OC31)C2O
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| InChI |
InChI=1S/C17H22O7/c1-9-4-5-11(6-7-21-10(2)18)16(9)8-22-17(12(16)19)13-15(3,23-13)14(20)24-17/h4,11-13,19H,5-8H2,1-3H3/t11-,12-,13-,15+,16+,17-/m1/s1
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| InChIKey |
PYNSLLDJSCAXMS-SKAWIBFASA-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: | 338.36 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 7 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 94.6 | Aromatic Rings: | 4 |
| Heavy Atoms: | 24 | QED Weighted: | 0.468 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.272 | MDCK Permeability: | 0.00006320 |
| Pgp-inhibitor: | 0.5 | Pgp-substrate: | 0.006 |
| Human Intestinal Absorption (HIA): | 0.033 | 20% Bioavailability (F20%): | 0.547 |
| 30% Bioavailability (F30%): | 0.893 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.944 | Plasma Protein Binding (PPB): | 42.93% |
| Volume Distribution (VD): | 1.499 | Fu: | 54.11% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.008 | CYP1A2-substrate: | 0.913 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.735 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.033 |
| CYP2D6-inhibitor: | 0.007 | CYP2D6-substrate: | 0.249 |
| CYP3A4-inhibitor: | 0.16 | CYP3A4-substrate: | 0.268 |
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ADMET: Excretion
| Clearance (CL): | 2.414 | Half-life (T1/2): | 0.156 |
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ADMET: Toxicity
| hERG Blockers: | 0.067 | Human Hepatotoxicity (H-HT): | 0.531 |
| Drug-inuced Liver Injury (DILI): | 0.162 | AMES Toxicity: | 0.937 |
| Rat Oral Acute Toxicity: | 0.801 | Maximum Recommended Daily Dose: | 0.569 |
| Skin Sensitization: | 0.141 | Carcinogencity: | 0.898 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.024 |
| Respiratory Toxicity: | 0.911 |
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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 | ||
| ENC004750 |  |
0.565 | D09WYX |  |
0.242 | ||
| ENC004751 |  |
0.427 | D03ZZK |  |
0.240 | ||
| ENC000830 |  |
0.305 | D02CNR |  |
0.233 | ||
| ENC005458 |  |
0.290 | D06XHC |  |
0.230 | ||
| ENC003086 |  |
0.290 | D0X4RS |  |
0.229 | ||
| ENC005517 |  |
0.284 | D0Y7IU |  |
0.226 | ||
| ENC005516 |  |
0.277 | D04QNO |  |
0.226 | ||
| ENC005801 |  |
0.274 | D01ZOG |  |
0.216 | ||
| ENC003278 |  |
0.274 | D02CJX |  |
0.216 | ||
| ENC002259 |  |
0.270 | D0G7KJ |  |
0.214 | ||