NPs Basic Information
|
Name |
(2R*,4R*)-3,4-dihydro-4-methoxy-2-methyl-2H-1-benzopyran-4-ol
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
4-methoxy-2-methyl-3,4-dihydro-2H-chromen-5-ol
|
|
| SMILES |
COC1CC(C)Oc2cccc(O)c21
|
|
| InChI |
InChI=1S/C11H14O3/c1-7-6-10(13-2)11-8(12)4-3-5-9(11)14-7/h3-5,7,10,12H,6H2,1-2H3/t7-,10-/m0/s1
|
|
| InChIKey |
RSQWUKMYBGIWCC-XVKPBYJWSA-N
|
|
| Synonyms |
NA
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|
| 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: | 194.23 | ALogp: | 2.3 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 38.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.746 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.463 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.002 |
| Human Intestinal Absorption (HIA): | 0.003 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.004 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.74 | Plasma Protein Binding (PPB): | 83.53% |
| Volume Distribution (VD): | 1.13 | Fu: | 11.66% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.156 | CYP1A2-substrate: | 0.753 |
| CYP2C19-inhibitor: | 0.111 | CYP2C19-substrate: | 0.903 |
| CYP2C9-inhibitor: | 0.05 | CYP2C9-substrate: | 0.915 |
| CYP2D6-inhibitor: | 0.153 | CYP2D6-substrate: | 0.88 |
| CYP3A4-inhibitor: | 0.064 | CYP3A4-substrate: | 0.478 |
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ADMET: Excretion
| Clearance (CL): | 12.339 | Half-life (T1/2): | 0.487 |
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ADMET: Toxicity
| hERG Blockers: | 0.02 | Human Hepatotoxicity (H-HT): | 0.209 |
| Drug-inuced Liver Injury (DILI): | 0.331 | AMES Toxicity: | 0.517 |
| Rat Oral Acute Toxicity: | 0.23 | Maximum Recommended Daily Dose: | 0.424 |
| Skin Sensitization: | 0.421 | Carcinogencity: | 0.726 |
| Eye Corrosion: | 0.021 | Eye Irritation: | 0.886 |
| Respiratory Toxicity: | 0.475 |
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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 | ||
| ENC002689 |  |
1.000 | D0E9CD |  |
0.255 | ||
| ENC004795 |  |
0.667 | D0Q5MQ |  |
0.247 | ||
| ENC003459 |  |
0.667 | D0R9VR |  |
0.238 | ||
| ENC003969 |  |
0.592 | D0A3HB |  |
0.237 | ||
| ENC005842 |  |
0.592 | D06GIP |  |
0.236 | ||
| ENC004394 |  |
0.592 | D07MGA |  |
0.235 | ||
| ENC005841 |  |
0.592 | D0S5LH |  |
0.224 | ||
| ENC004316 |  |
0.481 | D0L1WV |  |
0.222 | ||
| ENC005856 |  |
0.471 | D07HBX |  |
0.222 | ||
| ENC002975 |  |
0.471 | D0T6SU |  |
0.215 | ||