NPs Basic Information
|
Name |
(3R)-3alpha,5beta,6alpha-Trimethyl-4beta-hydroxytetrahydro-2H-pyran-2-one
|
| Molecular Formula | C8H14O3 | |
| IUPAC Name* |
(3R,4S,5R,6S)-4-hydroxy-3,5,6-trimethyloxan-2-one
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|
| SMILES |
C[C@H]1[C@@H](OC(=O)[C@@H]([C@H]1O)C)C
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|
| InChI |
InChI=1S/C8H14O3/c1-4-6(3)11-8(10)5(2)7(4)9/h4-7,9H,1-3H3/t4-,5+,6-,7-/m0/s1
|
|
| InChIKey |
WIPAYFJRYZXVMZ-VZFHVOOUSA-N
|
|
| Synonyms |
SCHEMBL14252568; (3R)-3alpha,5beta,6alpha-Trimethyl-4beta-hydroxytetrahydro-2H-pyran-2-one; (3R*,4S*,5R*,6S*)-tetrahydro-4-hydroxy-3,5,6-trimethyl-2-pyranone
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|
| CAS | NA | |
| PubChem CID | 59682255 | |
| ChEMBL ID | NA |
*Note: the IUPAC Name was collected from PubChem.
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: | 158.19 | ALogp: | 1.0 |
| HBD: | 1 | HBA: | 3 |
| Rotatable Bonds: | 0 | Lipinski's rule of five: | Accepted |
| Polar Surface Area: | 46.5 | Aromatic Rings: | 1 |
| Heavy Atoms: | 11 | QED Weighted: | 0.534 |
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NPs ADMET Properties*
ADMET: Absorption
| Caco-2 Permeability: | -4.491 | MDCK Permeability: | 0.00013171 |
| Pgp-inhibitor: | 0.001 | Pgp-substrate: | 0.012 |
| Human Intestinal Absorption (HIA): | 0.015 | 20% Bioavailability (F20%): | 0.007 |
| 30% Bioavailability (F30%): | 0.955 |
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ADMET: Distribution
| Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 18.37% |
| Volume Distribution (VD): | 0.87 | Fu: | 72.67% |
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ADMET: Metabolism
| CYP1A2-inhibitor: | 0.209 | CYP1A2-substrate: | 0.238 |
| CYP2C19-inhibitor: | 0.021 | CYP2C19-substrate: | 0.869 |
| CYP2C9-inhibitor: | 0.003 | CYP2C9-substrate: | 0.115 |
| CYP2D6-inhibitor: | 0.005 | CYP2D6-substrate: | 0.243 |
| CYP3A4-inhibitor: | 0.019 | CYP3A4-substrate: | 0.305 |
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ADMET: Excretion
| Clearance (CL): | 10.94 | Half-life (T1/2): | 0.758 |
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ADMET: Toxicity
| hERG Blockers: | 0.026 | Human Hepatotoxicity (H-HT): | 0.429 |
| Drug-inuced Liver Injury (DILI): | 0.684 | AMES Toxicity: | 0.031 |
| Rat Oral Acute Toxicity: | 0.114 | Maximum Recommended Daily Dose: | 0.018 |
| Skin Sensitization: | 0.312 | Carcinogencity: | 0.163 |
| Eye Corrosion: | 0.85 | Eye Irritation: | 0.932 |
| Respiratory Toxicity: | 0.308 |
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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 | ||
| ENC004741 |  |
0.500 | D0S3WH |  |
0.254 | ||
| ENC003160 |  |
0.489 | D0K7LU |  |
0.242 | ||
| ENC004873 |  |
0.388 | D03KXY |  |
0.237 | ||
| ENC004874 |  |
0.388 | D01GYT |  |
0.205 | ||
| ENC004875 |  |
0.388 | D04CSZ |  |
0.188 | ||
| ENC004876 |  |
0.388 | D00HCQ |  |
0.185 | ||
| ENC004878 |  |
0.360 | D0G6AB |  |
0.184 | ||
| ENC003515 |  |
0.348 | D0N6FH |  |
0.183 | ||
| ENC003480 |  |
0.313 | D02PCR |  |
0.176 | ||
| ENC004882 |  |
0.308 | D05ZYM |  |
0.175 | ||