NPs Basic Information
|
Name |
(2R, 4S)-2,3-dihydro-2-methyl-benzopyran-4,5-diol
|
| Molecular Formula | C10H10O4 | |
| IUPAC Name* |
2,5-dihydroxy-2-methyl-3H-chromen-4-one
|
|
| SMILES |
CC1(O)CC(=O)c2c(O)cccc2O1
|
|
| InChI |
InChI=1S/C10H10O4/c1-10(13)5-7(12)9-6(11)3-2-4-8(9)14-10/h2-4,11,13H,5H2,1H3/t10-/m1/s1
|
|
| InChIKey |
XLGPEJNPRGTFIS-SNVBAGLBSA-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: | 194.19 | ALogp: | 1.1 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 2 |
| Heavy Atoms: | 14 | QED Weighted: | 0.657 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.682 | MDCK Permeability: | 0.00002320 |
| Pgp-inhibitor: | 0.002 | Pgp-substrate: | 0.001 |
| Human Intestinal Absorption (HIA): | 0.013 | 20% Bioavailability (F20%): | 0.011 |
| 30% Bioavailability (F30%): | 0.276 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.897 | Plasma Protein Binding (PPB): | 63.17% |
| Volume Distribution (VD): | 0.839 | Fu: | 28.31% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.568 | CYP1A2-substrate: | 0.584 |
| CYP2C19-inhibitor: | 0.124 | CYP2C19-substrate: | 0.245 |
| CYP2C9-inhibitor: | 0.091 | CYP2C9-substrate: | 0.806 |
| CYP2D6-inhibitor: | 0.088 | CYP2D6-substrate: | 0.376 |
| CYP3A4-inhibitor: | 0.104 | CYP3A4-substrate: | 0.252 |
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ADMET: Excretion
| Clearance (CL): | 12.944 | Half-life (T1/2): | 0.639 |
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ADMET: Toxicity
| hERG Blockers: | 0.01 | Human Hepatotoxicity (H-HT): | 0.065 |
| Drug-inuced Liver Injury (DILI): | 0.845 | AMES Toxicity: | 0.105 |
| Rat Oral Acute Toxicity: | 0.144 | Maximum Recommended Daily Dose: | 0.016 |
| Skin Sensitization: | 0.137 | Carcinogencity: | 0.587 |
| Eye Corrosion: | 0.008 | Eye Irritation: | 0.738 |
| Respiratory Toxicity: | 0.63 |
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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 | ||
| ENC005022 |  |
0.583 | D07MGA |  |
0.286 | ||
| ENC002975 |  |
0.542 | D07HBX |  |
0.275 | ||
| ENC005856 |  |
0.542 | D08NQZ |  |
0.258 | ||
| ENC005614 |  |
0.500 | D08EOD |  |
0.254 | ||
| ENC005613 |  |
0.500 | D01WJL |  |
0.241 | ||
| ENC002796 |  |
0.462 | D0C4YC |  |
0.241 | ||
| ENC002449 |  |
0.443 | D08CCE |  |
0.241 | ||
| ENC002236 |  |
0.438 | D0J2NK |  |
0.240 | ||
| ENC002082 |  |
0.423 | D0E9CD |  |
0.236 | ||
| ENC005241 |  |
0.423 | D02NSF |  |
0.235 | ||