NPs Basic Information
|
Name |
(3R,4R)-cis-4-hydroxy-5-methylmellein
|
| Molecular Formula | C11H12O4 | |
| IUPAC Name* |
(3R,4R)-4,8-dihydroxy-3,5-dimethyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1[C@@H](C2=C(C=CC(=C2C(=O)O1)O)C)O
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|
| InChI |
InChI=1S/C11H12O4/c1-5-3-4-7(12)9-8(5)10(13)6(2)15-11(9)14/h3-4,6,10,12-13H,1-2H3/t6-,10+/m1/s1
|
|
| InChIKey |
GFURKEBFQCFPFH-LDWIPMOCSA-N
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|
| Synonyms |
(3R,4R)-cis-4-hydroxy-5-methylmellein; (3r,4r)-4,8-dihydroxy-3,5-dimethylisochroman-1-one; (3R)-3alpha,5-Dimethyl-4alpha,8-dihydroxy-3,4-dihydroisocoumarin
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|
| CAS | NA | |
| PubChem CID | 102079836 | |
| 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: | 208.21 | ALogp: | 1.7 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 15 | QED Weighted: | 0.638 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.75 | MDCK Permeability: | 0.00000933 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.069 |
| Human Intestinal Absorption (HIA): | 0.009 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.065 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.914 | Plasma Protein Binding (PPB): | 75.98% |
| Volume Distribution (VD): | 0.875 | Fu: | 24.20% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.36 | CYP1A2-substrate: | 0.649 |
| CYP2C19-inhibitor: | 0.095 | CYP2C19-substrate: | 0.817 |
| CYP2C9-inhibitor: | 0.066 | CYP2C9-substrate: | 0.592 |
| CYP2D6-inhibitor: | 0.049 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.122 | CYP3A4-substrate: | 0.344 |
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ADMET: Excretion
| Clearance (CL): | 3.253 | Half-life (T1/2): | 0.766 |
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ADMET: Toxicity
| hERG Blockers: | 0.012 | Human Hepatotoxicity (H-HT): | 0.099 |
| Drug-inuced Liver Injury (DILI): | 0.706 | AMES Toxicity: | 0.898 |
| Rat Oral Acute Toxicity: | 0.357 | Maximum Recommended Daily Dose: | 0.04 |
| Skin Sensitization: | 0.435 | Carcinogencity: | 0.523 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.797 |
| Respiratory Toxicity: | 0.905 |
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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 | ||
| ENC004880 |  |
1.000 | D02NSF |  |
0.259 | ||
| ENC004881 |  |
1.000 | D0R9WP |  |
0.253 | ||
| ENC005535 |  |
0.739 | D04JHN |  |
0.250 | ||
| ENC003237 |  |
0.660 | D07MGA |  |
0.247 | ||
| ENC005566 |  |
0.592 | D0N0OU |  |
0.245 | ||
| ENC003003 |  |
0.592 | D0WE3O |  |
0.235 | ||
| ENC005565 |  |
0.592 | D0C4YC |  |
0.232 | ||
| ENC002309 |  |
0.560 | D06GIP |  |
0.232 | ||
| ENC005026 |  |
0.538 | D0H6QU |  |
0.228 | ||
| ENC004991 |  |
0.519 | D0Z1WA |  |
0.228 | ||