NPs Basic Information
|
Name |
Asperentin-8-methyl ether
|
| Molecular Formula | C17H22O5 | |
| IUPAC Name* |
6-hydroxy-8-methoxy-3-[[(2R,6S)-6-methyloxan-2-yl]methyl]-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@H]1CCC[C@@H](O1)CC2CC3=C(C(=CC(=C3)O)OC)C(=O)O2
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|
| InChI |
InChI=1S/C17H22O5/c1-10-4-3-5-13(21-10)9-14-7-11-6-12(18)8-15(20-2)16(11)17(19)22-14/h6,8,10,13-14,18H,3-5,7,9H2,1-2H3/t10-,13+,14?/m0/s1
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| InChIKey |
COFDRZBGPVKKJQ-CMVMAMJTSA-N
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|
| Synonyms |
asperentin-8-methyl ether; asperentin 8-O-methylether; cladosporin 8-O-methylether; CHEBI:68703; Q27137123; 6-hydroxy-8-methoxy-3-{[(2R,6S)-6-methyltetrahydro-2H-pyran-2-yl]methyl}-3,4-dihydro-1H-isochromen-1-one
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|
| CAS | NA | |
| PubChem CID | 71728345 | |
| 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: | 306.4 | ALogp: | 3.0 |
| HBD: | 1 | HBA: | 5 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 65.0 | Aromatic Rings: | 3 |
| Heavy Atoms: | 22 | QED Weighted: | 0.864 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.665 | MDCK Permeability: | 0.00005470 |
| Pgp-inhibitor: | 0.005 | Pgp-substrate: | 0.003 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.004 |
| 30% Bioavailability (F30%): | 0.014 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.518 | Plasma Protein Binding (PPB): | 68.95% |
| Volume Distribution (VD): | 0.964 | Fu: | 8.68% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.437 | CYP1A2-substrate: | 0.424 |
| CYP2C19-inhibitor: | 0.246 | CYP2C19-substrate: | 0.768 |
| CYP2C9-inhibitor: | 0.082 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.245 | CYP2D6-substrate: | 0.793 |
| CYP3A4-inhibitor: | 0.621 | CYP3A4-substrate: | 0.224 |
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ADMET: Excretion
| Clearance (CL): | 13.125 | Half-life (T1/2): | 0.516 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.807 |
| Drug-inuced Liver Injury (DILI): | 0.705 | AMES Toxicity: | 0.308 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.976 |
| Skin Sensitization: | 0.91 | Carcinogencity: | 0.903 |
| Eye Corrosion: | 0.014 | Eye Irritation: | 0.579 |
| Respiratory Toxicity: | 0.72 |
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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 | ||
| ENC003280 |  |
0.779 | D0X5KF |  |
0.289 | ||
| ENC002387 |  |
0.585 | D07MGA |  |
0.281 | ||
| ENC003043 |  |
0.577 | D0T6RC |  |
0.276 | ||
| ENC003297 |  |
0.557 | D09PJX |  |
0.273 | ||
| ENC002298 |  |
0.532 | D03SKD |  |
0.270 | ||
| ENC005004 |  |
0.532 | D0L1JW |  |
0.268 | ||
| ENC003715 |  |
0.519 | D0NS6H |  |
0.265 | ||
| ENC005001 |  |
0.500 | D00ZFP |  |
0.253 | ||
| ENC003973 |  |
0.494 | D04TDQ |  |
0.246 | ||
| ENC003318 |  |
0.483 | D04JHN |  |
0.245 | ||