Basic information
- CAS
81053-26-1- Standard SMILES
CC(=O)N[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5[C@@H]6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O- InChIKey
VRFWJSCLROXBBW-FUHHSGJXSA-N- Molecular formula
- C38H61NO8
- Average molar mass
- 659.9 g/mol
- Monoisotopic mass
- 659.4397179
Overview
Aridanin is a triterpenoid saponin.
Names & identifiers
- Preferred name
- Aridanin
- IUPAC
- (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
- English name
- aridanin
- Molecular formula
- C38H61NO8
- Molecular weight
- 659.89
Names & synonyms
Aridanin81053-26-1(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acidRefChem:114014(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bR)-10-((2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Properties
Computed structural properties
- XLogP
- 5.9
- Topological polar surface area
- 146 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 5
- Heavy atoms
- 47
- Formal charge
- 0
- Complexity
- 1,300
Physicochemical properties
- Melting point
- 278 °C · 278 °C
- Boiling point
- 794.729 · 794.729±60.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 1.226 · 1.226±0.10 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- water: slightly soluble
- form
- solid
- pka
- 4.637 · 4.637±0.70(predicted)
- biological source
- plant
- Water Solubility
- water: slightly soluble
- Major Application
- metabolomicsvitamins, nutraceuticals, and natural products
- InChIKey
- VRFWJSCLROXBBW-FUHHSGJXSA-N
- SMILES
- N([C@H]1[C@@H](O[C@@H]([C@H]([C@@H]1O)O)CO)O[C@@H]2C([C@H]3[C@@]([C@@H]4[C@]([C@@]5(CC[C@@]6([C@@H](CC(CC6)(C)C)C5=CC4)C(=O)O)C)(CC3)C)(CC2)C)(C)C)C(=O)C
- UNSPSC Code
- 12352205 · 12352205
- NACRES
- 25 · NA.25
- WGK Germany
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
- WGK 3
- Storage Class
- 11 - Combustible Solids
Chemistry & industry
Applications
DescriptionAridanin is a biochemical which has been shown to be cytotoxic towards human and animal cancer cells. Aridanin works by inducing apoptotic, ferroptotic and necroptotic cell death.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
TargetMol中国（陶术生物）15002134094 · [email protected]
Additional notes
DefinitionChEBI: Aridanin is a triterpenoid saponin.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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