Beta-Thujaplicinol
Basic information
- CAS
29346-20-1- Standard SMILES
CC(C)c1ccc(O)c(O)c(=O)c1- InChIKey
HVGNSPLLPQWYGC-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Overview
inhibits ribonuclease H activity of HIV-1 reverse transcriptase; structure in first source
Names & identifiers
- Preferred name
- Beta-Thujaplicinol
- IUPAC
- 2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-one
- English name
- 2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-Methylethyl)-
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
beta-Thujaplicinol4356-35-8UW241P2H16NSC-188062,4,6-Cycloheptatrien-1-one, 2,7-dihydroxy-4-(1-methylethyl)-RefChem:1195102,7-dihydroxy-4-(methylethyl)-2,4,6-cycloheptatrien-1-one29346-20-12,3-Dihydroxy-5-isopropylcyclohepta-2,4,6-trienone2,4,6-Cycloheptatrien-1-one, 2,3-dihydroxy-5-(1-methylethyl)-2,7-Dihydroxy-4-isopropylcyclohepta-2,4,6-trien-1-oness-Thujaplicinol
Show more names
β-Thujaplicinol3-Hydroxy-5-isopropyltropolone2,3-dihydroxy-5-isopropylcyclohepta-2,4,6-trien-1-one
.beta.-ThujaplicinolNSC188062,3-Dihydroxy-5-(1-methylethyl)-2,4,6-cycloheptatrien-1-one2,3-dihydroxy-6-isopropyl-cyclohepta-2,4,6-trien-1-one2,3-dihydroxy-6-propan-2-ylcyclohepta-2,4,6-trien-1-oneMFCD279488862,7-Dihydroxy-4-(Propan-2-Yl)cyclohepta-2,4,6-Trien-1-One?-Thujaplicinol
Database identifiers
- CAS
29346-20-1、4356-35-8- PubChem CID
- 72605
- DTXSID
DTXSID701356853- ChEMBL
CHEMBL550937- UNII
- UW241P2H16
- Nikkaji
- J2.370.393I
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 57.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 1
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 319
Physicochemical properties
- Boiling point
- 295.2 · 295.2±40.0 °C(Predicted)
- Density
- 1.281 · 1.281±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.5 · 4.50±1.00(Predicted)
- form
- Solid
- color
- Off-white to light brown
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Usesβ-Thujaplicinol (3-Hydroxy-5-isopropyltropolone) is an inhibitor of hepatitis B virus (HBV) ribonuclease H. β-Thujaplicinol inhibits RNAseHs of HBV genotypes D and H with IC50 values of 5.9 and 2.3 μM, respectively[1].
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Compound notes
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