NPs Basic Information
|
Name |
O-methylmelleine
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
(3R)-8-methoxy-3-methyl-3,4-dihydroisochromen-1-one
|
|
| SMILES |
C[C@@H]1CC2=C(C(=CC=C2)OC)C(=O)O1
|
|
| InChI |
InChI=1S/C11H12O3/c1-7-6-8-4-3-5-9(13-2)10(8)11(12)14-7/h3-5,7H,6H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
AYIDXPPINFIJKW-SSDOTTSWSA-N
|
|
| Synonyms |
CHEMBL4534960; O-methylmelleine; (R)-O-Methylmellein; SCHEMBL13925630; ZINC517496; BDBM50523993
|
|
| CAS | NA | |
| PubChem CID | 927669 | |
| ChEMBL ID | CHEMBL4534960 |
*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: | 192.21 | ALogp: | 2.2 |
| HBD: | 0 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 35.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.641 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.459 | MDCK Permeability: | 0.00003120 |
| Pgp-inhibitor: | 0.006 | Pgp-substrate: | 0 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.003 |
| 30% Bioavailability (F30%): | 0.024 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.452 | Plasma Protein Binding (PPB): | 82.80% |
| Volume Distribution (VD): | 1.153 | Fu: | 9.36% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.975 | CYP1A2-substrate: | 0.805 |
| CYP2C19-inhibitor: | 0.857 | CYP2C19-substrate: | 0.589 |
| CYP2C9-inhibitor: | 0.408 | CYP2C9-substrate: | 0.862 |
| CYP2D6-inhibitor: | 0.301 | CYP2D6-substrate: | 0.817 |
| CYP3A4-inhibitor: | 0.366 | CYP3A4-substrate: | 0.219 |
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ADMET: Excretion
| Clearance (CL): | 9.739 | Half-life (T1/2): | 0.457 |
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ADMET: Toxicity
| hERG Blockers: | 0.018 | Human Hepatotoxicity (H-HT): | 0.459 |
| Drug-inuced Liver Injury (DILI): | 0.621 | AMES Toxicity: | 0.36 |
| Rat Oral Acute Toxicity: | 0.034 | Maximum Recommended Daily Dose: | 0.241 |
| Skin Sensitization: | 0.681 | Carcinogencity: | 0.923 |
| Eye Corrosion: | 0.05 | Eye Irritation: | 0.915 |
| Respiratory Toxicity: | 0.131 |
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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 | ||
| ENC005578 |  |
1.000 | D07MGA |  |
0.299 | ||
| ENC000856 |  |
0.667 | D0L1WV |  |
0.294 | ||
| ENC002342 |  |
0.660 | D0X5KF |  |
0.291 | ||
| ENC002387 |  |
0.600 | D08CCE |  |
0.286 | ||
| ENC001305 |  |
0.600 | D03SKD |  |
0.284 | ||
| ENC000757 |  |
0.509 | D0L1JW |  |
0.280 | ||
| ENC003052 |  |
0.500 | D0E9CD |  |
0.278 | ||
| ENC004144 |  |
0.474 | D03DIG |  |
0.275 | ||
| ENC003934 |  |
0.464 | D09SSC |  |
0.272 | ||
| ENC003935 |  |
0.464 | D0R9VR |  |
0.269 | ||