NPs Basic Information
|
Name |
(2R,4S)-5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-OL
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
(2R,4S)-5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-ol
|
|
| SMILES |
C[C@@H]1C[C@@H](C2=C(O1)C=CC=C2OC)O
|
|
| InChI |
InChI=1S/C11H14O3/c1-7-6-8(12)11-9(13-2)4-3-5-10(11)14-7/h3-5,7-8,12H,6H2,1-2H3/t7-,8+/m1/s1
|
|
| InChIKey |
IKMJJUOTBFIXHX-SFYZADRCSA-N
|
|
| Synonyms |
(2R,4S)-5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-OL
|
|
| CAS | NA | |
| PubChem CID | 156582493 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification: |
|
|
|---|
——————————————————————————————————————————
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: | 1.6 |
| 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 |
——————————————————————————————————————————
NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.672 | MDCK Permeability: | 0.00002110 |
| Pgp-inhibitor: | 0.004 | Pgp-substrate: | 0.075 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.001 |
| 30% Bioavailability (F30%): | 0.005 |
——————————————————————————————————————————
ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.863 | Plasma Protein Binding (PPB): | 70.44% |
| Volume Distribution (VD): | 1.673 | Fu: | 25.68% |
——————————————————————————————————————————
ADMET: Metabolism
| CYP1A2-inhibitor: | 0.694 | CYP1A2-substrate: | 0.861 |
| CYP2C19-inhibitor: | 0.621 | CYP2C19-substrate: | 0.87 |
| CYP2C9-inhibitor: | 0.087 | CYP2C9-substrate: | 0.902 |
| CYP2D6-inhibitor: | 0.047 | CYP2D6-substrate: | 0.887 |
| CYP3A4-inhibitor: | 0.071 | CYP3A4-substrate: | 0.5 |
——————————————————————————————————————————
ADMET: Excretion
| Clearance (CL): | 10.059 | Half-life (T1/2): | 0.765 |
——————————————————————————————————————————
ADMET: Toxicity
| hERG Blockers: | 0.049 | Human Hepatotoxicity (H-HT): | 0.576 |
| Drug-inuced Liver Injury (DILI): | 0.295 | AMES Toxicity: | 0.267 |
| Rat Oral Acute Toxicity: | 0.453 | Maximum Recommended Daily Dose: | 0.963 |
| Skin Sensitization: | 0.146 | Carcinogencity: | 0.861 |
| Eye Corrosion: | 0.027 | Eye Irritation: | 0.764 |
| Respiratory Toxicity: | 0.863 |
——————————————————————————————————————————
*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 | ||
| ENC005842 |  |
1.000 | D0R9VR |  |
0.303 | ||
| ENC003969 |  |
1.000 | D0E9CD |  |
0.278 | ||
| ENC005841 |  |
1.000 | D03DIG |  |
0.275 | ||
| ENC004795 |  |
0.667 | D0T6RC |  |
0.259 | ||
| ENC003459 |  |
0.667 | D09GYT |  |
0.254 | ||
| ENC005240 |  |
0.592 | D05SHK |  |
0.253 | ||
| ENC002689 |  |
0.592 | D08CCE |  |
0.253 | ||
| ENC002342 |  |
0.529 | D07MGA |  |
0.250 | ||
| ENC004793 |  |
0.521 | D0Q5MQ |  |
0.247 | ||
| ENC004968 |  |
0.473 | D0L1WV |  |
0.239 | ||