NPs Basic Information
|
Name |
Purpurogenolide G
|
| Molecular Formula | C24H28O9 | |
| IUPAC Name* |
12-hydroxy-12-(hydroxymethyl)-2,6,6,15,19-pentamethyl-7,17,19-trioxapentacyclo[13.6.1.02,11.05,10.018,22]docosa-4,9-diene-3,8,16,20-tetrone
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|
| SMILES |
CC1OC2OC(=O)C3(C)CC4C(O)(CO)C5=CC(=O)OC(C)(C)C5=CC(=O)C4(C)C(C1=O)C23
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|
| InChI |
InChI=1S/C24H28O9/c1-10-18(28)16-17-19(31-10)32-20(29)22(17,4)8-13-23(16,5)14(26)6-11-12(24(13,30)9-25)7-15(27)33-21(11,2)3/h6-7,10,13,16-17,19,25,30H,8-9H2,1-5H3/t10-,13-,16+,17-,19-,22-,23-,24+/m1/s1
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|
| InChIKey |
SVELIRJVTUUULV-NBYUEMIISA-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: | 460.48 | ALogp: | 0.6 |
| HBD: | 2 | HBA: | 9 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 136.4 | Aromatic Rings: | 5 |
| Heavy Atoms: | 33 | QED Weighted: | 0.55 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.235 | MDCK Permeability: | 0.00002080 |
| Pgp-inhibitor: | 0.999 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.081 | 20% Bioavailability (F20%): | 0.87 |
| 30% Bioavailability (F30%): | 0.909 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.963 | Plasma Protein Binding (PPB): | 77.43% |
| Volume Distribution (VD): | 1.212 | Fu: | 24.73% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.007 | CYP1A2-substrate: | 0.921 |
| CYP2C19-inhibitor: | 0.06 | CYP2C19-substrate: | 0.777 |
| CYP2C9-inhibitor: | 0.029 | CYP2C9-substrate: | 0.041 |
| CYP2D6-inhibitor: | 0.004 | CYP2D6-substrate: | 0.077 |
| CYP3A4-inhibitor: | 0.147 | CYP3A4-substrate: | 0.42 |
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ADMET: Excretion
| Clearance (CL): | 3.103 | Half-life (T1/2): | 0.084 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.073 |
| Drug-inuced Liver Injury (DILI): | 0.502 | AMES Toxicity: | 0.131 |
| Rat Oral Acute Toxicity: | 0.903 | Maximum Recommended Daily Dose: | 0.765 |
| Skin Sensitization: | 0.056 | Carcinogencity: | 0.825 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.008 |
| Respiratory Toxicity: | 0.859 |
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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 | ||
| ENC002931 |  |
0.794 | D02JNM |  |
0.250 | ||
| ENC004709 |  |
0.642 | D0Y2YP |  |
0.246 | ||
| ENC003925 |  |
0.569 | D0I5DS |  |
0.238 | ||
| ENC003926 |  |
0.532 | D0KR9U |  |
0.236 | ||
| ENC003927 |  |
0.449 | D02QJH |  |
0.234 | ||
| ENC003843 |  |
0.434 | D0D2TN |  |
0.229 | ||
| ENC005627 |  |
0.380 | D08PIQ |  |
0.229 | ||
| ENC002987 |  |
0.306 | D0C8HR |  |
0.228 | ||
| ENC002851 |  |
0.301 | D0F1EX |  |
0.226 | ||
| ENC000924 |  |
0.296 | D03IKT |  |
0.226 | ||