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Cucurbitacin I 2-glucoside

CAT: 0127-BUP22961-01Size: 1 mgDry Ice: NoHazardous: No
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CAS Number
29803-94-9
Purity
≥98%
Smiles
C[C@]12[C@]3 ([C@] (C) ([C@]4 (C (=CC3) C (C) (C) C (=O) C (O[C@@H]5O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]5O) =C4) [H]) C (=O) C[C@]1 (C) [C@@] ([C@@] (C (/C=C/C (C) (C) O) =O) (C) O) ([C@H] (O) C2) [H]) [H]

Chemical Information

Cucurbitacin I 2-O-Beta-D-Glucopyranoside

Cucurbitacin I 2-O-beta-D-glucopyranoside is a triterpenoid saponin that is cucurbitacin I attached to a beta-D-glucopyranosyl residue at position 2 via a glycosidic linkage. It has been isolated from Machilus yaoshansis. It has a role as a plant metabolite. It is a tertiary alpha-hydroxy ketone, a cucurbitacin, a beta-D-glucoside, a triterpenoid saponin and a monosaccharide derivative. It is functionally related to a cucurbitacin I.

CAS Number29803-94-9
PubChem CID6441519
IUPAC Name(8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-2,6-dihydroxy-6-methyl-3-oxohept-4-en-2-yl]-16-hydroxy-4,4,9,13,14-pentamethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthrene-3,11-dione
Molecular FormulaC36H52O12
Molecular Weight676.8
XLogP0.9
Topological Polar Surface Area211
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Heavy Atom Count48
Formal Charge0
Complexity1460
SMILES
C[C@@]12C[C@H]([C@@H]([C@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3C=C(C(=O)C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)[C@](C)(C(=O)/C=C/C(C)(C)O)O)O
InChI
InChI=1S/C36H52O12/c1-31(2,45)12-11-23(39)36(8,46)28-19(38)14-33(5)22-10-9-17-18(35(22,7)24(40)15-34(28,33)6)13-20(29(44)32(17,3)4)47-30-27(43)26(42)25(41)21(16-37)48-30/h9,11-13,18-19,21-22,25-28,30,37-38,41-43,45-46H,10,14-16H2,1-8H3/b12-11+/t18-,19-,21-,22+,25-,26+,27-,28+,30-,33+,34-,35+,36+/m1/s1
InChIKey
LIIOJBIJVPGVGO-JZZAZZIQSA-N
Chemical Structure
2D Structure
2D structure of Cucurbitacin I 2-O-Beta-D-Glucopyranoside
CAS: 29803-94-9
CID: 6441519
Formula: C36H52O12
MW: 676.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.8
XLogP30.9
Hydrogen Bond Donor Count7
Hydrogen Bond Acceptor Count12
Rotatable Bond Count7
Exact Mass676.34587709
Monoisotopic Mass676.34587709
Topological Polar Surface Area211 Ų
Heavy Atom Count48
Formal Charge0
Complexity1460
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
T125099-01Cucurbitacin I 2-glucoside
GTR19228030-01Cucurbitacin E-2-O-glucoside
GTR19179116Cucurbitacin IIa 2-O-glucoside
AR-C03719-01Cucurbitacin E 2-O-glucoside
HY-N12552-01Cucurbitacin IIa 2-O-β-D-glucoside
TRC-C838805-25MGCucurbitacin E 2-O-Glucoside (Elaterinide)
TN1534Cucurbitacin B 2-O-beta-D-glucoside
GTR19233754-012-epi-Cucurbitacin B
TN5974Cucurbitacin A 2-O-β-D-glucopyranoside
AB3576Cucurbitacin E-2-O-β-D-glucopyranoside

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