NPs Basic Information
|
Name |
Purpurolide C
|
| Molecular Formula | C16H20O6 | |
| IUPAC Name* |
3'-hydroxy-5'-methoxy-1,2'-dimethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,4'-bicyclo[3.1.1]hept-2-ene]-2-one
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|
| SMILES |
COC1OC2(OC(=O)C3(C)OC32)C(O)C12C1CC=C(C)C2C1
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|
| InChI |
InChI=1S/C16H20O6/c1-7-4-5-8-6-9(7)15(8)10(17)16(22-13(15)19-3)11-14(2,20-11)12(18)21-16/h4,8-11,13,17H,5-6H2,1-3H3/t8?,9?,10-,11-,13-,14+,15?,16+/m1/s1
|
|
| InChIKey |
DXLDSRCHSIQZLF-FIZLIXEXSA-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: | 308.33 | ALogp: | 0.7 |
| HBD: | 1 | HBA: | 6 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 77.5 | Aromatic Rings: | 5 |
| Heavy Atoms: | 22 | QED Weighted: | 0.445 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.198 | MDCK Permeability: | 0.00005610 |
| Pgp-inhibitor: | 0.037 | Pgp-substrate: | 0.368 |
| Human Intestinal Absorption (HIA): | 0.052 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.906 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.982 | Plasma Protein Binding (PPB): | 45.90% |
| Volume Distribution (VD): | 1.993 | Fu: | 49.19% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.01 | CYP1A2-substrate: | 0.984 |
| CYP2C19-inhibitor: | 0.013 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.007 | CYP2C9-substrate: | 0.024 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.479 |
| CYP3A4-inhibitor: | 0.083 | CYP3A4-substrate: | 0.284 |
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ADMET: Excretion
| Clearance (CL): | 6.219 | Half-life (T1/2): | 0.074 |
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ADMET: Toxicity
| hERG Blockers: | 0.047 | Human Hepatotoxicity (H-HT): | 0.571 |
| Drug-inuced Liver Injury (DILI): | 0.121 | AMES Toxicity: | 0.939 |
| Rat Oral Acute Toxicity: | 0.881 | Maximum Recommended Daily Dose: | 0.484 |
| Skin Sensitization: | 0.164 | Carcinogencity: | 0.692 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.012 |
| Respiratory Toxicity: | 0.963 |
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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 |  |
0.488 | D0A2AJ |  |
0.220 | ||
| ENC004749 |  |
0.427 | D02JNM |  |
0.212 | ||
| ENC000153 |  |
0.333 | D0Y2YP |  |
0.208 | ||
| ENC000770 |  |
0.275 | D0S3WH |  |
0.206 | ||
| ENC001827 |  |
0.275 | D0G6AB |  |
0.206 | ||
| ENC002263 |  |
0.263 | D02QJH |  |
0.205 | ||
| ENC004147 |  |
0.259 | D0Y7IU |  |
0.205 | ||
| ENC005585 |  |
0.257 | D04QNO |  |
0.205 | ||
| ENC004783 |  |
0.256 | D0E9KA |  |
0.202 | ||
| ENC000830 |  |
0.244 | D09WYX |  |
0.202 | ||