NPs Basic Information
|
Name |
(2S,4S)-5-methoxy-2-methyl-3,4-dihydro-2H-1-benzopyran-4-ol
|
| Molecular Formula | C11H14O3 | |
| IUPAC Name* |
5-methoxy-2-methyl-3,4-dihydro-2H-chromen-4-ol
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|
| SMILES |
COc1cccc2c1C(O)CC(C)O2
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|
| 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-/m0/s1
|
|
| InChIKey |
IKMJJUOTBFIXHX-YUMQZZPRSA-N
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|
| 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: | 1.9 |
| 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: | -4.565 | MDCK Permeability: | 0.00001860 |
| Pgp-inhibitor: | 0.003 | Pgp-substrate: | 0.011 |
| Human Intestinal Absorption (HIA): | 0.004 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.006 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.919 | Plasma Protein Binding (PPB): | 52.56% |
| Volume Distribution (VD): | 1.333 | Fu: | 25.50% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.368 | CYP1A2-substrate: | 0.884 |
| CYP2C19-inhibitor: | 0.274 | CYP2C19-substrate: | 0.888 |
| CYP2C9-inhibitor: | 0.032 | CYP2C9-substrate: | 0.897 |
| CYP2D6-inhibitor: | 0.029 | CYP2D6-substrate: | 0.893 |
| CYP3A4-inhibitor: | 0.058 | CYP3A4-substrate: | 0.553 |
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ADMET: Excretion
| Clearance (CL): | 9.532 | Half-life (T1/2): | 0.682 |
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ADMET: Toxicity
| hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.221 |
| Drug-inuced Liver Injury (DILI): | 0.121 | AMES Toxicity: | 0.126 |
| Rat Oral Acute Toxicity: | 0.082 | Maximum Recommended Daily Dose: | 0.626 |
| Skin Sensitization: | 0.116 | Carcinogencity: | 0.821 |
| Eye Corrosion: | 0.004 | Eye Irritation: | 0.403 |
| Respiratory Toxicity: | 0.216 |
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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 | ||
 |
D0R9VR |  |
0.303 | ||||
|
D0E9CD |  |
0.278 | ||||
|
D03DIG |  |
0.275 | ||||
|
D0T6RC |  |
0.259 | ||||
|
D09GYT |  |
0.254 | ||||
|
D05SHK |  |
0.253 | ||||
|
D08CCE |  |
0.253 | ||||
|
D07MGA |  |
0.250 | ||||
|
D0Q5MQ |  |
0.247 | ||||
|
D0L1WV |  |
0.239 | ||||