NPs Basic Information
|
Name |
Acremonone F
|
| Molecular Formula | C12H12O6 | |
| IUPAC Name* |
6,8-dihydroxy-3,4-bis(hydroxymethyl)-5-methylisochromen-1-one
|
|
| SMILES |
CC1=C2C(=C(OC(=O)C2=C(C=C1O)O)CO)CO
|
|
| InChI |
InChI=1S/C12H12O6/c1-5-7(15)2-8(16)11-10(5)6(3-13)9(4-14)18-12(11)17/h2,13-16H,3-4H2,1H3
|
|
| InChIKey |
NGCHFMXEFIIKAJ-UHFFFAOYSA-N
|
|
| Synonyms |
Acremonone F
|
|
| CAS | NA | |
| PubChem CID | 59053401 | |
| 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: | 252.22 | ALogp: | -0.1 |
| HBD: | 4 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 107.0 | Aromatic Rings: | 2 |
| Heavy Atoms: | 18 | QED Weighted: | 0.631 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -5.119 | MDCK Permeability: | 0.00000601 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.848 |
| Human Intestinal Absorption (HIA): | 0.086 | 20% Bioavailability (F20%): | 0.137 |
| 30% Bioavailability (F30%): | 0.937 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.009 | Plasma Protein Binding (PPB): | 77.05% |
| Volume Distribution (VD): | 0.827 | Fu: | 21.76% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.851 | CYP1A2-substrate: | 0.303 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.062 |
| CYP2C9-inhibitor: | 0.031 | CYP2C9-substrate: | 0.543 |
| CYP2D6-inhibitor: | 0.032 | CYP2D6-substrate: | 0.214 |
| CYP3A4-inhibitor: | 0.043 | CYP3A4-substrate: | 0.103 |
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ADMET: Excretion
| Clearance (CL): | 4.121 | Half-life (T1/2): | 0.952 |
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ADMET: Toxicity
| hERG Blockers: | 0.007 | Human Hepatotoxicity (H-HT): | 0.809 |
| Drug-inuced Liver Injury (DILI): | 0.971 | AMES Toxicity: | 0.462 |
| Rat Oral Acute Toxicity: | 0.029 | Maximum Recommended Daily Dose: | 0.015 |
| Skin Sensitization: | 0.629 | Carcinogencity: | 0.038 |
| Eye Corrosion: | 0.006 | Eye Irritation: | 0.377 |
| Respiratory Toxicity: | 0.13 |
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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 | ||
| ENC002878 |  |
0.737 | D07MUN |  |
0.306 | ||
| ENC002942 |  |
0.621 | D04AIT |  |
0.293 | ||
| ENC004503 |  |
0.569 | D0K8KX |  |
0.286 | ||
| ENC005334 |  |
0.550 | D0YH0N |  |
0.284 | ||
| ENC004502 |  |
0.524 | D07MGA |  |
0.239 | ||
| ENC005902 |  |
0.492 | D06GCK |  |
0.219 | ||
| ENC001940 |  |
0.467 | D0FA2O |  |
0.218 | ||
| ENC005335 |  |
0.462 | D07AHW |  |
0.215 | ||
| ENC005904 |  |
0.444 | D0U3YB |  |
0.213 | ||
| ENC001622 |  |
0.419 | D04QST |  |
0.210 | ||