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 Number	29803-94-9
PubChem CID	6441519
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 Formula	C36H52O12
Molecular Weight	676.8
XLogP	0.9
Topological Polar Surface Area	211
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Heavy Atom Count	48
Formal Charge	0
Complexity	1460

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

CAS: 29803-94-9

CID: 6441519

Formula: C36H52O12

MW: 676.8

Interactive 3D Structure

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Computed Properties

Property	Value
Molecular Weight	676.8
XLogP3	0.9
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	7
Exact Mass	676.34587709
Monoisotopic Mass	676.34587709
Topological Polar Surface Area	211 Å²
Heavy Atom Count	48
Formal Charge	0
Complexity	1460
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Catalog	Name
T125099-01	Cucurbitacin I 2-glucoside
GTR19228030-01	Cucurbitacin E-2-O-glucoside
GTR19179116	Cucurbitacin IIa 2-O-glucoside
AR-C03719-01	Cucurbitacin E 2-O-glucoside
HY-N12552-01	Cucurbitacin IIa 2-O-β-D-glucoside
TRC-C838805-25MG	Cucurbitacin E 2-O-Glucoside (Elaterinide)
TN1534	Cucurbitacin B 2-O-beta-D-glucoside
GTR19233754-01	2-epi-Cucurbitacin B
TN5974	Cucurbitacin A 2-O-β-D-glucopyranoside
AB3576	Cucurbitacin E-2-O-β-D-glucopyranoside

Cucurbitacin I 2-glucoside

Chemical Information

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