NPs Basic Information
|
Name |
Acremonone E
|
| Molecular Formula | C13H14O6 | |
| IUPAC Name* |
8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-5-methylisochromen-1-one
|
|
| SMILES |
CC1=C(C=C(C2=C1C(=C(OC2=O)CO)CO)O)OC
|
|
| InChI |
InChI=1S/C13H14O6/c1-6-9(18-2)3-8(16)12-11(6)7(4-14)10(5-15)19-13(12)17/h3,14-16H,4-5H2,1-2H3
|
|
| InChIKey |
OIPIKVVOTAYWHU-UHFFFAOYSA-N
|
|
| Synonyms |
Acremonone E; CHEMBL2047180; 8-hydroxy-3,4-bis(hydroxymethyl)-6-methoxy-5-methyl-isochromen-1-one
|
|
| CAS | NA | |
| PubChem CID | 59053262 | |
| ChEMBL ID | CHEMBL2047180 |
*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: | 266.25 | ALogp: | 0.2 |
| HBD: | 3 | HBA: | 6 |
| Rotatable Bonds: | 3 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 96.2 | Aromatic Rings: | 2 |
| Heavy Atoms: | 19 | QED Weighted: | 0.772 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.017 | MDCK Permeability: | 0.00001300 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.734 |
| Human Intestinal Absorption (HIA): | 0.089 | 20% Bioavailability (F20%): | 0.038 |
| 30% Bioavailability (F30%): | 0.181 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.015 | Plasma Protein Binding (PPB): | 73.88% |
| Volume Distribution (VD): | 0.996 | Fu: | 21.84% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.886 | CYP1A2-substrate: | 0.892 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.3 |
| CYP2C9-inhibitor: | 0.02 | CYP2C9-substrate: | 0.635 |
| CYP2D6-inhibitor: | 0.02 | CYP2D6-substrate: | 0.38 |
| CYP3A4-inhibitor: | 0.035 | CYP3A4-substrate: | 0.162 |
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ADMET: Excretion
| Clearance (CL): | 4.754 | Half-life (T1/2): | 0.933 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.904 |
| Drug-inuced Liver Injury (DILI): | 0.962 | AMES Toxicity: | 0.353 |
| Rat Oral Acute Toxicity: | 0.044 | Maximum Recommended Daily Dose: | 0.021 |
| Skin Sensitization: | 0.436 | Carcinogencity: | 0.032 |
| Eye Corrosion: | 0.005 | Eye Irritation: | 0.22 |
| 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 | ||
| ENC004503 |  |
0.750 | D07MUN |  |
0.292 | ||
| ENC002879 |  |
0.737 | D06GCK |  |
0.277 | ||
| ENC004502 |  |
0.737 | D07MGA |  |
0.273 | ||
| ENC002942 |  |
0.540 | D0YH0N |  |
0.259 | ||
| ENC005902 |  |
0.538 | D0G4KG |  |
0.253 | ||
| ENC005334 |  |
0.500 | D04AIT |  |
0.239 | ||
| ENC005905 |  |
0.492 | D0K8KX |  |
0.233 | ||
| ENC002335 |  |
0.448 | D0E9CD |  |
0.227 | ||
| ENC004732 |  |
0.448 | D0FA2O |  |
0.225 | ||
| ENC002207 |  |
0.448 | D0O6KE |  |
0.220 | ||