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Uncarinic acid E

CAT: 0931-TN5201Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN5201Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
277751-61-8
Target
Caspase, Bcl-2 Family, Antifection, MEK, PI3K, p53
Related Pathways
PI3K/Akt/mTOR signaling, Microbiology/Virology, MAPK, Proteases/Proteasome, Apoptosis
Bioactivity
Uncarinic acid E has anti-cancer activity, it induces apoptosis in HepG2 cells via accumulation of p53, alters the Bax/Bcl-2 ratio, and activates caspases, resulting in cytochrome c release from the mitochondria. A mixture of uncarinic acid E and 27-O-p- (E) -coumaroyloxyursolic acid exhibits antiplasmodial activity, with the IC50 value of 2.9 microg/ml.
Smiles
CC1(C)CC[C@@]2(CC[C@]3(COC(=O)\C=C\c4ccc(O)cc4)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O)C(C)(C)[C@@H]5CC[C@@]34C)[C@@H]2C1)C(O)=O
Molecular Formula
C39H54O6
Molecular Weight
618.84
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Uncarinic acid E

Uncarinic acid E has been reported in Hymenodictyon orixense, Uncaria rhynchophylla, and other organisms with data available.

CAS Number277751-61-8
PubChem CID10746421
IUPAC Name(4aS,6aR,6aR,6bR,8aR,10S,12aR,14bS)-10-hydroxy-6a-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]-2,2,6b,9,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular FormulaC39H54O6
Molecular Weight618.8
XLogP8.4
Topological Polar Surface Area104
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count45
Formal Charge0
Complexity1240
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)COC(=O)/C=C/C6=CC=C(C=C6)O)C)(C)C)O
InChI
InChI=1S/C39H54O6/c1-34(2)19-20-38(33(43)44)21-22-39(24-45-32(42)14-9-25-7-10-26(40)11-8-25)27(28(38)23-34)12-13-30-36(5)17-16-31(41)35(3,4)29(36)15-18-37(30,39)6/h7-12,14,28-31,40-41H,13,15-24H2,1-6H3,(H,43,44)/b14-9+/t28-,29-,30+,31-,36-,37+,38-,39-/m0/s1
InChIKey
ZPBONBNZOMMCQS-PBGJSAINSA-N
Chemical Structure
2D Structure
2D structure of Uncarinic acid E
CAS: 277751-61-8
CID: 10746421
Formula: C39H54O6
MW: 618.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight618.8
XLogP38.4
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass618.39203944
Monoisotopic Mass618.39203944
Topological Polar Surface Area104 Ų
Heavy Atom Count45
Formal Charge0
Complexity1240
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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