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Coronalolic acid

CAT: 0931-T13625-02Size: 500 mgDry Ice: NoHazardous: No
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CAT#:0931-T13625-02Size:500 mg
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CAS Number
268214-52-4
Target
NF-κB
Related Pathways
NF-κB
Bioactivity
Coronalolic acid is a natural product extracted from the Gardenia sootepenesis Hutch. It inhibits TNF-α-induced NF-κB activity and NO production.
Smiles
C(CC(O)=O)[C@]12[C@]3([C@]([C@@]4(C)[C@](C)(CC3)[C@@]([C@@H](CC/C=C(/C=O)\C)C)(CC4)[H])(CC[C@H]1C(CO)=C)[H])C2
Molecular Formula
C30H46O4
Molecular Weight
470.68
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Coronalolic acid

3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]tetracyclo[7.5.0.0¹,¹³.0⁴,⁸]tetradecan-13-yl]propanoic acid has been reported in Gardenia coronaria with data available.

CAS Number268214-52-4
PubChem CID10648063
IUPAC Name3-[(1S,4R,5R,8S,9S,12R,13R)-12-(3-hydroxyprop-1-en-2-yl)-4,8-dimethyl-5-[(E,2R)-6-methyl-7-oxohept-5-en-2-yl]-13-tetracyclo[7.5.0.01,13.04,8]tetradecanyl]propanoic acid
Molecular FormulaC30H46O4
Molecular Weight470.7
XLogP7.2
Topological Polar Surface Area74.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity875
SMILES
C[C@H](CC/C=C(\C)/C=O)[C@H]1CC[C@@]2([C@@]1(CC[C@]34[C@H]2CC[C@H]([C@]3(C4)CCC(=O)O)C(=C)CO)C)C
InChI
InChI=1S/C30H46O4/c1-20(17-31)7-6-8-21(2)23-11-13-28(5)25-10-9-24(22(3)18-32)29(14-12-26(33)34)19-30(25,29)16-15-27(23,28)4/h7,17,21,23-25,32H,3,6,8-16,18-19H2,1-2,4-5H3,(H,33,34)/b20-7+/t21-,23-,24+,25+,27-,28+,29-,30+/m1/s1
InChIKey
IOFXIXOKOAYADV-ICQJXUMVSA-N
Chemical Structure
2D Structure
2D structure of Coronalolic acid
CAS: 268214-52-4
CID: 10648063
Formula: C30H46O4
MW: 470.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight470.7
XLogP37.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count10
Exact Mass470.33960994
Monoisotopic Mass470.33960994
Topological Polar Surface Area74.6 Ų
Heavy Atom Count34
Formal Charge0
Complexity875
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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