Basic information
- CAS
127-22-0- Standard SMILES
CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@H]5C(C)(C)[C@@H](O)CC[C@]5(C)[C@H]4CC[C@@]3(C)[C@@H]2C1- InChIKey
GGGUGZHBAOMSFJ-GADYQYKKSA-N- Molecular formula
- C30H50O
- Average molar mass
- 426.7 g/mol
- Monoisotopic mass
- 426.38616621
Overview
Taraxerol is a pentacyclic triterpenoid that is oleanan-3-ol lacking the methyl group at position 14, with an alpha-methyl substituent at position 13 and a double bond between positions 14 and 15. It has a role as a metabolite. It is a pentacyclic triterpenoid and a secondary alcohol.
Names & identifiers
- Preferred name
- Taraxerol
- IUPAC
- (3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-ol
- English name
- taraxerol
- Molecular formula
- C30H50O
- Molecular weight
- 426.73
Names & synonyms
Taraxerol127-22-0alnulinskimmioltiliadinD-Friedoolean-14-en-3beta-ol(3S,4aR,6aR,8aR,12aR,12bS,14aR,14bR)-4,4,6a,8a,11,11,12b,14b-octamethyl-1,2,3,4,4a,5,6,6a,8,8a,9,10,11,12,12a,12b,13,14,14a,14b-icosahydropicen-3-ol(3beta)-D-friedoolean-14-en-3-ol(3S,4aR,6aR,6aS,8aR,12aR,14aR,14bR)-4,4,6a,6a,8a,11,11,14b-octamethyl-1,2,3,4a,5,6,8,9,10,12,12a,13,14,14a-tetradecahydropicen-3-olCHEBI:9402A32778O852DTXSID001026552
Show more names
araxeroltaraxeolTaraxeroβ-Taraxerol3β-Taraxerol3β-Taraxerol-RMSkimmiol|||Alnulin
RefChem:51887D-friedoolean-14-en-3 beta-olDTXCID401510717MFCD13186859CHEMBL5118223beta-TaraxerolUNII-A32778O852Taraxerol (Standard)
Database identifiers
- CAS
Properties
Computed structural properties
- XLogP
- 9.3
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 790
Physicochemical properties
- Melting point
- 282 · 282-285°
- Boiling point
- 490.7 · 490.7±44.0 °C(Predicted)
- Density
- 1.01 · 1.01±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- 40 mg/mL · ≥ 40 mg/mL in DMSO
- pka
- 15.19 · 15.19±0.70(Predicted)
- form
- Solid
- color
- White
- Water Solubility
- insoluble in water
- Major Application
- food and beverages
- InChIKey
- GGGUGZHBAOMSFJ-GADYQYKKSA-N
- SMILES
- CC1(C)CC[C@]2(C)CC=C3[C@]4(C)CC[C@@]5([H])C(C)(C)[C@@H](O)CC[C@]5(C)[C@@]4([H])CC[C@@]3(C)[C@]2([H])C1
- LogP
- 11.06 · 11.060 (est)
- FDA UNII
- 32778 O852 · A32778O852
- UNSPSC Code
- 85151701 · 85151701
- NACRES
- 24 · NA.24
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
- wgk
- 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
Usesβ-Taraxerol has potential application against novel coronavirus SARS-CoV-2, in silico approach to assess the inhibitory potential.
Suppliers100 total
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
銘瑞集團有限公司17318633522 · [email protected]
成都乐美天医药科技有限公司17308096051 17308096051 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
上海纯优生物科技有限公司15921393123 18302135232 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
江苏永健医药科技有限公司17701422015 · [email protected]
成都健腾生物技术有限公司028-85159085 18080455027 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
武汉众志诚生物技术有限公司13628624121 13628604890 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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