NPs Basic Information
|
Name |
Asperteretal A
|
| Molecular Formula | C22H22O5 | |
| IUPAC Name* |
5-hydroxy-5-[[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]methyl]-4-(4-hydroxyphenyl)furan-2-one
|
|
| SMILES |
CC(C)=CCc1cc(CC2(O)OC(=O)C=C2c2ccc(O)cc2)ccc1O
|
|
| InChI |
InChI=1S/C22H22O5/c1-14(2)3-5-17-11-15(4-10-20(17)24)13-22(26)19(12-21(25)27-22)16-6-8-18(23)9-7-16/h3-4,6-12,23-24,26H,5,13H2,1-2H3/t22-/m1/s1
|
|
| InChIKey |
IBLCTZODOHIUCU-JOCHJYFZSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 366.41 | ALogp: | 3.5 |
| HBD: | 3 | HBA: | 5 |
| Rotatable Bonds: | 5 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 87.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 27 | QED Weighted: | 0.545 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.742 | MDCK Permeability: | 0.00002140 |
| Pgp-inhibitor: | 0.834 | Pgp-substrate: | 0.008 |
| Human Intestinal Absorption (HIA): | 0.008 | 20% Bioavailability (F20%): | 0.361 |
| 30% Bioavailability (F30%): | 0.061 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.084 | Plasma Protein Binding (PPB): | 99.35% |
| Volume Distribution (VD): | 0.564 | Fu: | 0.96% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.945 | CYP1A2-substrate: | 0.185 |
| CYP2C19-inhibitor: | 0.959 | CYP2C19-substrate: | 0.082 |
| CYP2C9-inhibitor: | 0.912 | CYP2C9-substrate: | 0.963 |
| CYP2D6-inhibitor: | 0.924 | CYP2D6-substrate: | 0.728 |
| CYP3A4-inhibitor: | 0.854 | CYP3A4-substrate: | 0.371 |
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ADMET: Excretion
| Clearance (CL): | 14.229 | Half-life (T1/2): | 0.89 |
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ADMET: Toxicity
| hERG Blockers: | 0.053 | Human Hepatotoxicity (H-HT): | 0.143 |
| Drug-inuced Liver Injury (DILI): | 0.056 | AMES Toxicity: | 0.255 |
| Rat Oral Acute Toxicity: | 0.1 | Maximum Recommended Daily Dose: | 0.613 |
| Skin Sensitization: | 0.941 | Carcinogencity: | 0.385 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.058 |
| Respiratory Toxicity: | 0.128 |
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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 | ||
| ENC005358 |  |
0.635 | D0J7RK |  |
0.343 | ||
| ENC000875 |  |
0.633 | D06KYN |  |
0.321 | ||
| ENC002729 |  |
0.633 | D00LFB |  |
0.314 | ||
| ENC003356 |  |
0.630 | D0Y2NE |  |
0.310 | ||
| ENC003113 |  |
0.598 | D06TJJ |  |
0.301 | ||
| ENC004319 |  |
0.594 | D09ZQN |  |
0.297 | ||
| ENC003410 |  |
0.581 | D0Q9ON |  |
0.296 | ||
| ENC005247 |  |
0.523 | D04XEG |  |
0.295 | ||
| ENC005298 |  |
0.520 | D0Q0PR |  |
0.293 | ||
| ENC005297 |  |
0.520 | D0U3YB |  |
0.286 | ||