NPs Basic Information
|
Name |
(+/-)-asperteretone E
|
| Molecular Formula | C23H24O5 | |
| IUPAC Name* |
3-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)-2-methoxy-2H-furan-5-one
|
|
| SMILES |
CC(=CCC1=C(C=CC(=C1)CC2=C(C(=O)OC2OC)C3=CC=C(C=C3)O)O)C
|
|
| InChI |
InChI=1S/C23H24O5/c1-14(2)4-6-17-12-15(5-11-20(17)25)13-19-21(22(26)28-23(19)27-3)16-7-9-18(24)10-8-16/h4-5,7-12,23-25H,6,13H2,1-3H3
|
|
| InChIKey |
WSOSQBNYWYUTQJ-UHFFFAOYSA-N
|
|
| Synonyms |
(+/-)-asperteretone E
|
|
| CAS | NA | |
| PubChem CID | 156581788 | |
| 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: | 380.4 | ALogp: | 4.5 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 6 | Lipinski's rule of five: | Rejected |
| Polar Surface Area: | 76.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 28 | QED Weighted: | 0.56 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.805 | MDCK Permeability: | 0.00001840 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.037 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.08 |
| 30% Bioavailability (F30%): | 0.021 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.017 | Plasma Protein Binding (PPB): | 100.32% |
| Volume Distribution (VD): | 0.763 | Fu: | 1.00% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.901 | CYP1A2-substrate: | 0.372 |
| CYP2C19-inhibitor: | 0.918 | CYP2C19-substrate: | 0.063 |
| CYP2C9-inhibitor: | 0.791 | CYP2C9-substrate: | 0.954 |
| CYP2D6-inhibitor: | 0.729 | CYP2D6-substrate: | 0.861 |
| CYP3A4-inhibitor: | 0.306 | CYP3A4-substrate: | 0.338 |
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ADMET: Excretion
| Clearance (CL): | 12.997 | Half-life (T1/2): | 0.709 |
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ADMET: Toxicity
| hERG Blockers: | 0.011 | Human Hepatotoxicity (H-HT): | 0.819 |
| Drug-inuced Liver Injury (DILI): | 0.975 | AMES Toxicity: | 0.016 |
| Rat Oral Acute Toxicity: | 0.148 | Maximum Recommended Daily Dose: | 0.055 |
| Skin Sensitization: | 0.22 | Carcinogencity: | 0.225 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.074 |
| Respiratory Toxicity: | 0.422 |
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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 | ||
| ENC005297 |  |
0.736 | D0Q0PR |  |
0.322 | ||
| ENC005298 |  |
0.736 | D0J7RK |  |
0.321 | ||
| ENC003356 |  |
0.663 | D0Q9ON |  |
0.312 | ||
| ENC005358 |  |
0.616 | D06KYN |  |
0.300 | ||
| ENC000875 |  |
0.614 | D04KJO |  |
0.298 | ||
| ENC002729 |  |
0.614 | D0Q1IT |  |
0.298 | ||
| ENC003113 |  |
0.596 | D0D1DI |  |
0.298 | ||
| ENC005357 |  |
0.594 | D0Y2NE |  |
0.288 | ||
| ENC003410 |  |
0.579 | D06TJJ |  |
0.282 | ||
| ENC005247 |  |
0.509 | D00LFB |  |
0.280 | ||