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Name |
(3R)-3alpha,5beta,6alpha-Trimethyl-4beta-hydroxytetrahydro-2H-pyran-2-one
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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
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InChIKey |
WIPAYFJRYZXVMZ-VZFHVOOUSA-N
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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 |
Chemical Classification: |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
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Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
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 |
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 |
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 |
Blood-Brain-Barrier Penetration (BBB): | 0.854 | Plasma Protein Binding (PPB): | 18.37% |
Volume Distribution (VD): | 0.87 | Fu: | 72.67% |
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 |
Clearance (CL): | 10.94 | Half-life (T1/2): | 0.758 |
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 |
Similar NPs | Similar Drugs | ||||||
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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 |