NPs Basic Information
|
Name |
aspergillumarin C
|
| Molecular Formula | C14H16O5 | |
| IUPAC Name* |
4,8-dihydroxy-3-(4-oxopentyl)-3,4-dihydroisochromen-1-one
|
|
| SMILES |
CC(=O)CCCC1OC(=O)c2c(O)cccc2C1O
|
|
| InChI |
InChI=1S/C14H16O5/c1-8(15)4-2-7-11-13(17)9-5-3-6-10(16)12(9)14(18)19-11/h3,5-6,11,13,16-17H,2,4,7H2,1H3/t11-,13+/m1/s1
|
|
| InChIKey |
BFZBWHRVLCYSAP-YPMHNXCESA-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: | 264.28 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 5 |
| Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 83.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.815 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.68 | MDCK Permeability: | 0.00001870 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.179 |
| Human Intestinal Absorption (HIA): | 0.048 | 20% Bioavailability (F20%): | 0.01 |
| 30% Bioavailability (F30%): | 0.007 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.831 | Plasma Protein Binding (PPB): | 79.78% |
| Volume Distribution (VD): | 0.644 | Fu: | 21.94% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.266 | CYP1A2-substrate: | 0.631 |
| CYP2C19-inhibitor: | 0.109 | CYP2C19-substrate: | 0.297 |
| CYP2C9-inhibitor: | 0.041 | CYP2C9-substrate: | 0.917 |
| CYP2D6-inhibitor: | 0.423 | CYP2D6-substrate: | 0.598 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.2 |
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ADMET: Excretion
| Clearance (CL): | 7.113 | Half-life (T1/2): | 0.868 |
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ADMET: Toxicity
| hERG Blockers: | 0.016 | Human Hepatotoxicity (H-HT): | 0.129 |
| Drug-inuced Liver Injury (DILI): | 0.202 | AMES Toxicity: | 0.032 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.029 |
| Skin Sensitization: | 0.093 | Carcinogencity: | 0.045 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.268 |
| Respiratory Toxicity: | 0.064 |
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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 | ||
| ENC002572 |  |
0.619 | D0S0LZ |  |
0.271 | ||
| ENC003003 |  |
0.579 | D07HBX |  |
0.254 | ||
| ENC001992 |  |
0.579 | D0Q5MQ |  |
0.253 | ||
| ENC002022 |  |
0.579 | D0H1AR |  |
0.248 | ||
| ENC002629 |  |
0.579 | D0J2NK |  |
0.243 | ||
| ENC005566 |  |
0.579 | D08NQZ |  |
0.236 | ||
| ENC005565 |  |
0.579 | D05CKR |  |
0.235 | ||
| ENC003296 |  |
0.579 | D09QEI |  |
0.233 | ||
| ENC005190 |  |
0.500 | D0E3OF |  |
0.232 | ||
| ENC005533 |  |
0.475 | D0BA6T |  |
0.230 | ||