NPs Basic Information
|
Name |
Aspergillumarin A
|
| Molecular Formula | C14H16O4 | |
| IUPAC Name* |
(3R)-8-hydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC(=O)CCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1
|
|
| InChI |
InChI=1S/C14H16O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,11,16H,2,4,6,8H2,1H3/t11-/m1/s1
|
|
| InChIKey |
KEYNBOUNPFJEST-LLVKDONJSA-N
|
|
| Synonyms |
Aspergillumarin A; CHEMBL2332662; ZINC31155701
|
|
| CAS | NA | |
| PubChem CID | 38346998 | |
| ChEMBL ID | CHEMBL2332662 |
*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: | 248.27 | ALogp: | 2.4 |
| HBD: | 1 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 63.6 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.832 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.583 | MDCK Permeability: | 0.00002290 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.01 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.006 |
| 30% Bioavailability (F30%): | 0.005 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.437 | Plasma Protein Binding (PPB): | 92.03% |
| Volume Distribution (VD): | 0.8 | Fu: | 4.48% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.846 | CYP1A2-substrate: | 0.575 |
| CYP2C19-inhibitor: | 0.681 | CYP2C19-substrate: | 0.122 |
| CYP2C9-inhibitor: | 0.381 | CYP2C9-substrate: | 0.927 |
| CYP2D6-inhibitor: | 0.744 | CYP2D6-substrate: | 0.736 |
| CYP3A4-inhibitor: | 0.402 | CYP3A4-substrate: | 0.158 |
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ADMET: Excretion
| Clearance (CL): | 9.171 | Half-life (T1/2): | 0.838 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.468 |
| Drug-inuced Liver Injury (DILI): | 0.548 | AMES Toxicity: | 0.152 |
| Rat Oral Acute Toxicity: | 0.03 | Maximum Recommended Daily Dose: | 0.9 |
| Skin Sensitization: | 0.739 | Carcinogencity: | 0.928 |
| Eye Corrosion: | 0.06 | Eye Irritation: | 0.927 |
| Respiratory Toxicity: | 0.101 |
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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 | ||
| ENC002573 |  |
0.695 | D09OQV |  |
0.267 | ||
| ENC005780 |  |
0.619 | D0H6QU |  |
0.259 | ||
| ENC005091 |  |
0.593 | D0W9ZF |  |
0.250 | ||
| ENC003945 |  |
0.569 | D07HBX |  |
0.242 | ||
| ENC004829 |  |
0.569 | D05CKR |  |
0.241 | ||
| ENC002082 |  |
0.564 | D01WUA |  |
0.240 | ||
| ENC000856 |  |
0.564 | D0N1WU |  |
0.239 | ||
| ENC000584 |  |
0.564 | D09QEI |  |
0.238 | ||
| ENC005781 |  |
0.523 | D0E3OF |  |
0.237 | ||
| ENC004979 |  |
0.515 | D0U0KW |  |
0.235 | ||