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Quillaic Acid

CAT: 0931-T3371-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T3371-02Size:5 mg
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CAS Number
631-01-6
Target
Others, Apoptosis
Related Pathways
Apoptosis, Others
Purity
0.9985
Bioactivity
Quillaic Acid is the major aglycone of the saponins in the Chilean indigenous tree Quillaja saponaria Mol.
Smiles
[H][C@@]12CC(C)(C)CC[C@@]1([C@H](O)C[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(C=O)[C@]3([H])CC[C@@]12C)C(O)=O
Molecular Formula
C30H46O5
Molecular Weight
486.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Quillaic Acid

Quillaic acid is a pentacyclic triterpenoid that is olean-12-ene substituted by hydroxy groups at positions 3 and 16, an oxo group at position 23 and a carboxy group at position 28 (the 3beta,16alpha stereoisomer). It has a role as a metabolite and an anti-inflammatory agent. It is an aldehyde, a pentacyclic triterpenoid and a hydroxy monocarboxylic acid. It is a conjugate acid of a quillate. It derives from a hydride of an oleanane.

CAS Number631-01-6
PubChem CID101810
IUPAC Name(4aR,5R,6aR,6aS,6bR,8aR,9S,10S,12aR,14bS)-9-formyl-5,10-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC30H46O5
Molecular Weight486.7
XLogP6.1
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count35
Formal Charge0
Complexity970
SMILES
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(C[C@H]([C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)O)C)C)(C)C=O)O
InChI
InChI=1S/C30H46O5/c1-25(2)13-14-30(24(34)35)19(15-25)18-7-8-21-26(3)11-10-22(32)27(4,17-31)20(26)9-12-28(21,5)29(18,6)16-23(30)33/h7,17,19-23,32-33H,8-16H2,1-6H3,(H,34,35)/t19-,20+,21+,22-,23+,26-,27-,28+,29+,30+/m0/s1
InChIKey
MQUFAARYGOUYEV-UAWZMHPWSA-N
Chemical Structure
2D Structure
2D structure of Quillaic Acid
CAS: 631-01-6
CID: 101810
Formula: C30H46O5
MW: 486.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight486.7
XLogP36.1
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass486.33452456
Monoisotopic Mass486.33452456
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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