NPs Basic Information
|
Name |
5-Hydroxymethylmellein
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
(3R)-8-hydroxy-5-(hydroxymethyl)-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1CC2=C(C=CC(=C2C(=O)O1)O)CO
|
|
| InChI |
InChI=1S/C11H12O4/c1-6-4-8-7(5-12)2-3-9(13)10(8)11(14)15-6/h2-3,6,12-13H,4-5H2,1H3/t6-/m1/s1
|
|
| InChIKey |
OALPOISXSLLKCP-ZCFIWIBFSA-N
|
|
| Synonyms |
5-Hydroxymethylmellein; CHEMBL4463607; BDBM50524010
|
|
| CAS | NA | |
| PubChem CID | 14807793 | |
| ChEMBL ID | CHEMBL4463607 |
*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: | 208.21 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.685 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.666 | MDCK Permeability: | 0.00001060 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.668 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.7 | Plasma Protein Binding (PPB): | 79.95% |
| Volume Distribution (VD): | 0.837 | Fu: | 21.55% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.908 | CYP1A2-substrate: | 0.196 |
| CYP2C19-inhibitor: | 0.117 | CYP2C19-substrate: | 0.159 |
| CYP2C9-inhibitor: | 0.089 | CYP2C9-substrate: | 0.647 |
| CYP2D6-inhibitor: | 0.691 | CYP2D6-substrate: | 0.487 |
| CYP3A4-inhibitor: | 0.212 | CYP3A4-substrate: | 0.172 |
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ADMET: Excretion
| Clearance (CL): | 10.621 | Half-life (T1/2): | 0.861 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.146 |
| Drug-inuced Liver Injury (DILI): | 0.586 | AMES Toxicity: | 0.131 |
| Rat Oral Acute Toxicity: | 0.099 | Maximum Recommended Daily Dose: | 0.188 |
| Skin Sensitization: | 0.581 | Carcinogencity: | 0.891 |
| Eye Corrosion: | 0.007 | Eye Irritation: | 0.784 |
| Respiratory Toxicity: | 0.171 |
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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 | ||
| ENC005939 |  |
0.717 | D07MGA |  |
0.275 | ||
| ENC002309 |  |
0.681 | D02NSF |  |
0.272 | ||
| ENC005940 |  |
0.647 | D0K5CB |  |
0.265 | ||
| ENC004808 |  |
0.647 | D02ZJI |  |
0.265 | ||
| ENC004364 |  |
0.615 | D04JHN |  |
0.263 | ||
| ENC005941 |  |
0.582 | D0X3FX |  |
0.253 | ||
| ENC003320 |  |
0.547 | D03YVO |  |
0.250 | ||
| ENC000584 |  |
0.540 | D0PG8O |  |
0.244 | ||
| ENC000856 |  |
0.540 | D0YH0N |  |
0.244 | ||
| ENC002082 |  |
0.540 | D07AHW |  |
0.241 | ||