NPs Basic Information
|
Name |
(R)-3-methoxyl-1-(2,6-dihydroxy phenyl)-butan-1-one
|
| Molecular Formula | C10H12O3 | |
| IUPAC Name* |
2-methyl-3,4-dihydro-2H-chromene-4,5-diol
|
|
| SMILES |
CC1CC(O)c2c(O)cccc2O1
|
|
| InChI |
InChI=1S/C10H12O3/c1-6-5-8(12)10-7(11)3-2-4-9(10)13-6/h2-4,6,8,11-12H,5H2,1H3/t6-,8+/m1/s1
|
|
| InChIKey |
BXFIHDMPMGLIDF-SVRRBLITSA-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: | 180.2 | ALogp: | 1.6 |
| HBD: | 2 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 49.7 | Aromatic Rings: | 2 |
| Heavy Atoms: | 13 | QED Weighted: | 0.643 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.601 | MDCK Permeability: | 0.00001570 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.004 |
| Human Intestinal Absorption (HIA): | 0.005 | 20% Bioavailability (F20%): | 0.002 |
| 30% Bioavailability (F30%): | 0.191 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.522 | Plasma Protein Binding (PPB): | 53.30% |
| Volume Distribution (VD): | 1.651 | Fu: | 28.24% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.331 | CYP1A2-substrate: | 0.688 |
| CYP2C19-inhibitor: | 0.099 | CYP2C19-substrate: | 0.761 |
| CYP2C9-inhibitor: | 0.038 | CYP2C9-substrate: | 0.937 |
| CYP2D6-inhibitor: | 0.186 | CYP2D6-substrate: | 0.853 |
| CYP3A4-inhibitor: | 0.024 | CYP3A4-substrate: | 0.373 |
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ADMET: Excretion
| Clearance (CL): | 12.529 | Half-life (T1/2): | 0.697 |
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ADMET: Toxicity
| hERG Blockers: | 0.017 | Human Hepatotoxicity (H-HT): | 0.1 |
| Drug-inuced Liver Injury (DILI): | 0.118 | AMES Toxicity: | 0.116 |
| Rat Oral Acute Toxicity: | 0.59 | Maximum Recommended Daily Dose: | 0.769 |
| Skin Sensitization: | 0.435 | Carcinogencity: | 0.77 |
| Eye Corrosion: | 0.013 | Eye Irritation: | 0.872 |
| Respiratory Toxicity: | 0.313 |
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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 | ||
| ENC003459 |  |
1.000 | D07HBX |  |
0.260 | ||
| ENC005842 |  |
0.667 | D0Q5MQ |  |
0.257 | ||
| ENC003969 |  |
0.667 | D0WE3O |  |
0.247 | ||
| ENC004394 |  |
0.667 | D0H6QU |  |
0.240 | ||
| ENC002689 |  |
0.667 | D04EYC |  |
0.236 | ||
| ENC005240 |  |
0.667 | D0O6IU |  |
0.232 | ||
| ENC005841 |  |
0.667 | D0A3HB |  |
0.228 | ||
| ENC004316 |  |
0.574 | D07MGA |  |
0.228 | ||
| ENC004793 |  |
0.556 | D0C4YC |  |
0.226 | ||
| ENC005856 |  |
0.500 | D06GIP |  |
0.226 | ||