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Pulchinenoside E2

CAT: 0931-TN4862-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-TN4862-02Size:5 mg
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CAS Number
244202-36-6
Target
Others
Related Pathways
Others
Bioactivity
Pulchinenoside E2 is a triterpenoid saponin isolated from Pulsatilla chinensis exhibiting cytotoxicity against HL-60 cells (IC50=2.6 μg/mL) .
Smiles
C[C@]12[C@@]3(C)C([C@]4([C@@](C(O)=O)(CC3)CCC(C)(C)C4)[H])=CC[C@@]1([C@]5(C)[C@@](CC2)(C(C)(C)[C@@H](O[C@H]6[C@H](O[C@H]7[C@H](O)[C@H](O[C@@H]8O[C@H](CO)[C@@H](O[C@@H]9O[C@H](CO)[C@@H](O)[C@H](O)[C@H]9O)[C@H](O)[C@H]8O)[C@@H](O)[C@H](C)O7)[C@@H](O)[C@@H](O)CO6)CC5)[H])[H]
Molecular Formula
C53H86O21
Molecular Weight
1059.24
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Oleanolic Acid 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside)

Oleanolic acid 3-O-[O-beta-D-glucopyranosyl-(1->4)-O-beta-D-glucopyranosyl-(1->3)-O-alpha-L-rhamnopyranosyl-(1->2)-alpha-L-arabinopyranoside] is a triterpenoid saponin that is the tetrasaccharide derivative of oleanolic acid. Isolated from the roots of Pulsatilla chinensis, it exhibits antineoplastic activity. It has a role as an antineoplastic agent and a plant metabolite. It is a pentacyclic triterpenoid, a triterpenoid saponin and a tetrasaccharide derivative. It is functionally related to an oleanolic acid. It derives from a hydride of an oleanane.

CAS Number244202-36-6
PubChem CID11766614
IUPAC Name(4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-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
Molecular FormulaC53H86O21
Molecular Weight1059.2
XLogP1.1
Topological Polar Surface Area334
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Heavy Atom Count74
Formal Charge0
Complexity2040
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H](C3(C)C)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O)C)C)C)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O
InChI
InChI=1S/C53H86O21/c1-23-32(57)41(73-44-38(63)36(61)40(28(21-55)70-44)72-43-37(62)35(60)34(59)27(20-54)69-43)39(64)45(68-23)74-42-33(58)26(56)22-67-46(42)71-31-12-13-50(6)29(49(31,4)5)11-14-52(8)30(50)10-9-24-25-19-48(2,3)15-17-53(25,47(65)66)18-16-51(24,52)7/h9,23,25-46,54-64H,10-22H2,1-8H3,(H,65,66)/t23-,25-,26-,27+,28+,29-,30+,31-,32-,33-,34+,35-,36+,37+,38+,39+,40+,41+,42+,43-,44-,45-,46-,50-,51+,52+,53-/m0/s1
InChIKey
VDRZQZWUCOHKED-BXROMGGZSA-N
Chemical Structure
2D Structure
2D structure of Oleanolic Acid 3-O-(O-Beta-D-Glucopyranosyl-(1->4)-O-Beta-D-Glucopyranosyl-(1->3)-O-Alpha-L-Rhamnopyranosyl-(1->2)-Alpha-L-Arabinopyranoside)
CAS: 244202-36-6
CID: 11766614
Formula: C53H86O21
MW: 1059.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1059.2
XLogP31.1
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count21
Rotatable Bond Count11
Exact Mass1058.56615975
Monoisotopic Mass1058.56615975
Topological Polar Surface Area334 Ų
Heavy Atom Count74
Formal Charge0
Complexity2040
Isotope Atom Count0
Defined Atom Stereocenter Count27
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
GTR19170660-01Pulchinenoside A
TB0838Pulchinenoside B
HY-N12584Pulchinenoside E4
AB2015Pulchinenoside A3
574309Pulchinenoside B4
MBS5760830Pulchinenoside E
GTR19266030-01Pulchinenoside J
GTR19180727-01Pulchinenoside E2
M38951-01Pulchinenoside E3
463217Pulchinenoside C

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