NPs Basic Information
|
Name |
Asperpyrone E
|
| Molecular Formula | C32H26O9 | |
| IUPAC Name* |
4,5-dihydroxy-9-(10-hydroxy-5,7-dimethoxy-3-methyl-1-oxo-4H-phenanthren-9-yl)-10-methoxy-2-methylbenzo[h]chromen-8-one
|
|
| SMILES |
CC1=CC(=O)C2=C(C1)C3=C(C=C(C=C3OC)OC)C(=C2O)C4=C(C5=C6C(=C(C=C(O6)C)O)C(=CC5=CC4=O)O)OC
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|
| InChI |
InChI=1S/C32H26O9/c1-13-6-17-25-18(11-16(38-3)12-23(25)39-4)27(30(37)26(17)19(33)7-13)29-22(36)10-15-9-21(35)28-20(34)8-14(2)41-32(28)24(15)31(29)40-5/h7-12,34-35,37H,6H2,1-5H3
|
|
| InChIKey |
KVCRJELRKNDEHT-UHFFFAOYSA-N
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|
| Synonyms |
Asperpyrone E
|
|
| CAS | NA | |
| PubChem CID | 139583607 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 554.5 | ALogp: | 3.9 |
| HBD: | 3 | HBA: | 9 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 132.0 | Aromatic Rings: | 6 |
| Heavy Atoms: | 41 | QED Weighted: | 0.229 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.563 | MDCK Permeability: | 0.00001120 |
| Pgp-inhibitor: | 0.417 | Pgp-substrate: | 0.047 |
| Human Intestinal Absorption (HIA): | 0.836 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.958 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0 | Plasma Protein Binding (PPB): | 79.12% |
| Volume Distribution (VD): | 0.348 | Fu: | 26.78% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.662 | CYP1A2-substrate: | 0.954 |
| CYP2C19-inhibitor: | 0.458 | CYP2C19-substrate: | 0.069 |
| CYP2C9-inhibitor: | 0.644 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.017 | CYP2D6-substrate: | 0.798 |
| CYP3A4-inhibitor: | 0.066 | CYP3A4-substrate: | 0.112 |
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ADMET: Excretion
| Clearance (CL): | 3.936 | Half-life (T1/2): | 0.152 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.102 |
| Drug-inuced Liver Injury (DILI): | 0.984 | AMES Toxicity: | 0.177 |
| Rat Oral Acute Toxicity: | 0.136 | Maximum Recommended Daily Dose: | 0.96 |
| Skin Sensitization: | 0.793 | Carcinogencity: | 0.018 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.901 |
| Respiratory Toxicity: | 0.161 |
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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 | ||
| ENC001411 |  |
0.752 | D06GCK |  |
0.338 | ||
| ENC003507 |  |
0.699 | D0G4KG |  |
0.267 | ||
| ENC000912 |  |
0.674 | D02LZB |  |
0.253 | ||
| ENC005173 |  |
0.652 | D09DHY |  |
0.253 | ||
| ENC005776 |  |
0.629 | D07MGA |  |
0.252 | ||
| ENC003508 |  |
0.629 | D04AIT |  |
0.248 | ||
| ENC002002 |  |
0.624 | D03RTK |  |
0.245 | ||
| ENC003048 |  |
0.615 | D0V6OA |  |
0.243 | ||
| ENC002884 |  |
0.606 | D0D4HN |  |
0.238 | ||
| ENC000922 |  |
0.603 | D0C1SF |  |
0.236 | ||