NPs Basic Information
|
Name |
Aspergillumarin B
|
| Molecular Formula | C14H18O4 | |
| IUPAC Name* |
(3R)-8-hydroxy-3-[(4S)-4-hydroxypentyl]-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H](CCC[C@@H]1CC2=C(C(=CC=C2)O)C(=O)O1)O
|
|
| InChI |
InChI=1S/C14H18O4/c1-9(15)4-2-6-11-8-10-5-3-7-12(16)13(10)14(17)18-11/h3,5,7,9,11,15-16H,2,4,6,8H2,1H3/t9-,11+/m0/s1
|
|
| InChIKey |
JDIGWVAMJGGRBY-GXSJLCMTSA-N
|
|
| Synonyms |
Aspergillumarin B; CHEMBL2332661; ZINC31156518
|
|
| CAS | NA | |
| PubChem CID | 38347996 | |
| ChEMBL ID | CHEMBL2332661 |
*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: | 250.29 | ALogp: | 2.9 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.806 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.632 | MDCK Permeability: | 0.00002410 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.014 |
| Human Intestinal Absorption (HIA): | 0.006 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.364 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.412 | Plasma Protein Binding (PPB): | 88.51% |
| Volume Distribution (VD): | 2.519 | Fu: | 9.74% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.829 | CYP1A2-substrate: | 0.311 |
| CYP2C19-inhibitor: | 0.451 | CYP2C19-substrate: | 0.113 |
| CYP2C9-inhibitor: | 0.311 | CYP2C9-substrate: | 0.91 |
| CYP2D6-inhibitor: | 0.658 | CYP2D6-substrate: | 0.5 |
| CYP3A4-inhibitor: | 0.321 | CYP3A4-substrate: | 0.151 |
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ADMET: Excretion
| Clearance (CL): | 12.871 | Half-life (T1/2): | 0.693 |
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ADMET: Toxicity
| hERG Blockers: | 0.015 | Human Hepatotoxicity (H-HT): | 0.34 |
| Drug-inuced Liver Injury (DILI): | 0.357 | AMES Toxicity: | 0.125 |
| Rat Oral Acute Toxicity: | 0.017 | Maximum Recommended Daily Dose: | 0.938 |
| Skin Sensitization: | 0.718 | Carcinogencity: | 0.946 |
| Eye Corrosion: | 0.056 | Eye Irritation: | 0.925 |
| Respiratory Toxicity: | 0.339 |
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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 | ||
| ENC005091 |  |
0.741 | D0H6QU |  |
0.274 | ||
| ENC002572 |  |
0.695 | D09SSC |  |
0.267 | ||
| ENC002082 |  |
0.564 | D09OQV |  |
0.267 | ||
| ENC000856 |  |
0.564 | D01WUA |  |
0.265 | ||
| ENC000584 |  |
0.564 | D05SHK |  |
0.250 | ||
| ENC004979 |  |
0.538 | D07MGA |  |
0.247 | ||
| ENC004829 |  |
0.517 | D0A8XN |  |
0.245 | ||
| ENC003945 |  |
0.517 | D04EYC |  |
0.242 | ||
| ENC003669 |  |
0.493 | D0O6IU |  |
0.239 | ||
| ENC005533 |  |
0.492 | D0W9ZF |  |
0.238 | ||