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Gardenoin J

CAT: 0804-HY-N3930-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N3930-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1345109-46-7
UNSPSC Description
Gardenoin J, a cycloartane triterpene, is isolated from the exudate of Gardenia thailandica.
Target Antigen
Others
Type
Natural Products
Related Pathways
Others
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/gardenoin-j.html
Solubility
10 mM in DMSO
Smiles
OC(CC[C@@]12[C@]3([C@](CC[C@@]2([H])C(C)(O)CO)([H])[C@]4([C@@](C)([C@]([C@H](C)CC/C=C(C)/C=O)([H])CC4)CC3)C)C1)=O
Molecular Weight
488.70
References & Citations
[1]ThanesuanNuanyai,et al. Cycloartane triterpenes from the exudate of Gardenia thailandica Author links open overlay panel. Volume 4, Issue 1, 15 March 2011, Pages 26-29.
Shipping Conditions
Room temperature
Clinical Information
No Development Reported

Chemical Information

Gardenoin J
CAS Number1345109-46-7
PubChem CID131636812
IUPAC Name3-[(1S,4R,5R,8S,9S,12R,13R)-12-(1,2-dihydroxypropan-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 FormulaC30H48O5
Molecular Weight488.7
XLogP5.9
Topological Polar Surface Area94.8
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Heavy Atom Count35
Formal Charge0
Complexity882
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)O)C)C
InChI
InChI=1S/C30H48O5/c1-20(17-31)7-6-8-21(2)22-11-13-27(4)23-9-10-24(28(5,35)19-32)29(14-12-25(33)34)18-30(23,29)16-15-26(22,27)3/h7,17,21-24,32,35H,6,8-16,18-19H2,1-5H3,(H,33,34)/b20-7+/t21-,22-,23+,24+,26-,27+,28?,29-,30+/m1/s1
InChIKey
XDQDTZXKPKVGKT-LPARWXRMSA-N
Chemical Structure
2D Structure
2D structure of Gardenoin J
CAS: 1345109-46-7
CID: 131636812
Formula: C30H48O5
MW: 488.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight488.7
XLogP35.9
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count5
Rotatable Bond Count10
Exact Mass488.35017463
Monoisotopic Mass488.35017463
Topological Polar Surface Area94.8 Ų
Heavy Atom Count35
Formal Charge0
Complexity882
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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