NPs Basic Information
|
Name |
(2R) 7-hydroxy-2,5-dimethylc-hromone
|
| Molecular Formula | C11H12O3 | |
| IUPAC Name* |
7-hydroxy-2,5-dimethyl-2,3-dihydrochromen-4-one
|
|
| SMILES |
Cc1cc(O)cc2c1C(=O)CC(C)O2
|
|
| InChI |
InChI=1S/C11H12O3/c1-6-3-8(12)5-10-11(6)9(13)4-7(2)14-10/h3,5,7,12H,4H2,1-2H3/t7-/m1/s1
|
|
| InChIKey |
KWASKMVJYKZWBX-SSDOTTSWSA-N
|
|
| Synonyms |
NA
|
|
| 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: | 192.21 | ALogp: | 2.1 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.687 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.559 | MDCK Permeability: | 0.00001930 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| 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): | 0.938 | Plasma Protein Binding (PPB): | 73.98% |
| Volume Distribution (VD): | 0.75 | Fu: | 19.91% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.914 | CYP1A2-substrate: | 0.593 |
| CYP2C19-inhibitor: | 0.499 | CYP2C19-substrate: | 0.485 |
| CYP2C9-inhibitor: | 0.14 | CYP2C9-substrate: | 0.881 |
| CYP2D6-inhibitor: | 0.877 | CYP2D6-substrate: | 0.845 |
| CYP3A4-inhibitor: | 0.135 | CYP3A4-substrate: | 0.21 |
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ADMET: Excretion
| Clearance (CL): | 15.62 | Half-life (T1/2): | 0.646 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.128 |
| Drug-inuced Liver Injury (DILI): | 0.733 | AMES Toxicity: | 0.16 |
| Rat Oral Acute Toxicity: | 0.41 | Maximum Recommended Daily Dose: | 0.55 |
| Skin Sensitization: | 0.188 | Carcinogencity: | 0.853 |
| Eye Corrosion: | 0.066 | Eye Irritation: | 0.954 |
| Respiratory Toxicity: | 0.78 |
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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 | ||
| ENC002975 |  |
0.510 | D07MGA |  |
0.375 | ||
| ENC005856 |  |
0.510 | D0S5CH |  |
0.258 | ||
| ENC002387 |  |
0.491 | D0FA2O |  |
0.232 | ||
| ENC000960 |  |
0.490 | D0N0OU |  |
0.231 | ||
| ENC003735 |  |
0.490 | D0K7LU |  |
0.225 | ||
| ENC005248 |  |
0.490 | D0L7AS |  |
0.217 | ||
| ENC005249 |  |
0.490 | D07EXH |  |
0.216 | ||
| ENC002309 |  |
0.462 | D0P1FO |  |
0.214 | ||
| ENC002342 |  |
0.453 | D07UXP |  |
0.213 | ||
| ENC004013 |  |
0.451 | D07GRH |  |
0.212 | ||