NPs Basic Information
|
Name |
Mycochromone B
|
| Molecular Formula | C15H16O6 | |
| IUPAC Name* |
5-hydroxy-2-(hydroxymethyl)-2-(3-methyl-5-oxooxolan-2-yl)-3H-chromen-4-one
|
|
| SMILES |
CC1CC(=O)OC1C1(CO)CC(=O)c2c(O)cccc2O1
|
|
| InChI |
InChI=1S/C15H16O6/c1-8-5-12(19)20-14(8)15(7-16)6-10(18)13-9(17)3-2-4-11(13)21-15/h2-4,8,14,16-17H,5-7H2,1H3/t8-,14-,15-/m0/s1
|
|
| InChIKey |
PLTUBDXCCJAXFC-QXRSLXQMSA-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: | 292.29 | ALogp: | 1.0 |
| HBD: | 2 | HBA: | 6 |
| Rotatable Bonds: | 2 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 93.1 | Aromatic Rings: | 3 |
| Heavy Atoms: | 21 | QED Weighted: | 0.802 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.956 | MDCK Permeability: | 0.00000963 |
| Pgp-inhibitor: | 0.009 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.071 | 20% Bioavailability (F20%): | 0.015 |
| 30% Bioavailability (F30%): | 0.195 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.845 | Plasma Protein Binding (PPB): | 73.55% |
| Volume Distribution (VD): | 0.5 | Fu: | 26.04% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.346 | CYP1A2-substrate: | 0.163 |
| CYP2C19-inhibitor: | 0.072 | CYP2C19-substrate: | 0.146 |
| CYP2C9-inhibitor: | 0.061 | CYP2C9-substrate: | 0.698 |
| CYP2D6-inhibitor: | 0.099 | CYP2D6-substrate: | 0.251 |
| CYP3A4-inhibitor: | 0.599 | CYP3A4-substrate: | 0.254 |
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ADMET: Excretion
| Clearance (CL): | 15.076 | Half-life (T1/2): | 0.771 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.238 |
| Drug-inuced Liver Injury (DILI): | 0.909 | AMES Toxicity: | 0.066 |
| Rat Oral Acute Toxicity: | 0.458 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.095 | Carcinogencity: | 0.685 |
| Eye Corrosion: | 0.003 | Eye Irritation: | 0.018 |
| Respiratory Toxicity: | 0.092 |
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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 | ||
| ENC005613 |  |
1.000 | D07MGA |  |
0.280 | ||
| ENC002449 |  |
0.658 | D02NSF |  |
0.250 | ||
| ENC004794 |  |
0.500 | D08NQZ |  |
0.246 | ||
| ENC002975 |  |
0.469 | D0S0LZ |  |
0.246 | ||
| ENC005856 |  |
0.469 | D04JHN |  |
0.242 | ||
| ENC002796 |  |
0.412 | D0WE3O |  |
0.242 | ||
| ENC002871 |  |
0.394 | D0H6QU |  |
0.237 | ||
| ENC004828 |  |
0.385 | D0X3FX |  |
0.235 | ||
| ENC002082 |  |
0.382 | D0H1AR |  |
0.235 | ||
| ENC000584 |  |
0.382 | D03YVO |  |
0.234 | ||