NPs Basic Information
|
Name |
(R)-2,3-dihydro-2,5-dihydroxy-2-methylchromen-4-one
|
| Molecular Formula | C9H14O4 | |
| IUPAC Name* |
methyl2,4-dihydroxy-6-methylcyclohexene-1-carboxylate
|
|
| SMILES |
COC(=O)C1=C(O)CC(O)CC1C
|
|
| InChI |
InChI=1S/C9H14O4/c1-5-3-6(10)4-7(11)8(5)9(12)13-2/h5-6,10-11H,3-4H2,1-2H3
|
|
| InChIKey |
XPEZPTJDFINTRS-UHFFFAOYSA-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: | 186.21 | ALogp: | 0.8 |
| HBD: | 2 | HBA: | 4 |
| Rotatable Bonds: | 1 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 66.8 | Aromatic Rings: | 1 |
| Heavy Atoms: | 13 | QED Weighted: | 0.603 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.498 | MDCK Permeability: | 0.00045690 |
| Pgp-inhibitor: | 0 | Pgp-substrate: | 0.085 |
| Human Intestinal Absorption (HIA): | 0.011 | 20% Bioavailability (F20%): | 0.005 |
| 30% Bioavailability (F30%): | 0.03 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.544 | Plasma Protein Binding (PPB): | 18.21% |
| Volume Distribution (VD): | 0.947 | Fu: | 78.51% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.019 | CYP1A2-substrate: | 0.632 |
| CYP2C19-inhibitor: | 0.02 | CYP2C19-substrate: | 0.872 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.114 |
| CYP2D6-inhibitor: | 0.002 | CYP2D6-substrate: | 0.217 |
| CYP3A4-inhibitor: | 0.014 | CYP3A4-substrate: | 0.383 |
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ADMET: Excretion
| Clearance (CL): | 9.327 | Half-life (T1/2): | 0.891 |
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ADMET: Toxicity
| hERG Blockers: | 0.006 | Human Hepatotoxicity (H-HT): | 0.341 |
| Drug-inuced Liver Injury (DILI): | 0.317 | AMES Toxicity: | 0.013 |
| Rat Oral Acute Toxicity: | 0.133 | Maximum Recommended Daily Dose: | 0.097 |
| Skin Sensitization: | 0.074 | Carcinogencity: | 0.036 |
| Eye Corrosion: | 0.169 | Eye Irritation: | 0.574 |
| Respiratory Toxicity: | 0.04 |
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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 | ||
| ENC003701 |  |
0.351 | D0Z4BV |  |
0.212 | ||
| ENC002061 |  |
0.333 | D06WTZ |  |
0.200 | ||
| ENC005061 |  |
0.318 | D01JGV |  |
0.198 | ||
| ENC003237 |  |
0.302 | D0U7GP |  |
0.198 | ||
| ENC004882 |  |
0.298 | D0H0ND |  |
0.196 | ||
| ENC005941 |  |
0.290 | D0U0OT |  |
0.194 | ||
| ENC000729 |  |
0.283 | D0P0HT |  |
0.191 | ||
| ENC004916 |  |
0.276 | D08PIQ |  |
0.189 | ||
| ENC001043 |  |
0.273 | D04CSZ |  |
0.189 | ||
| ENC004403 |  |
0.263 | D05VQI |  |
0.187 | ||