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Siamenoside I

CAT: 0013-GTR19156631-05Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19156631-05Size:10 mg
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Description
Siamenoside I is a natural product, and is one of the mogrosides that has several kinds of bioactivities, it exhibits maltase inhibitory effect with the IC50 value of 12 mM.Siamenoside I is the sweetest mogroside that has several kinds of bioactivities, and it is also a constituent of Siraitiae Fructus, a fruit and herb in China. In rats, siamenoside I was found to undergo deglycosylation, hydroxylation, dehydrogenation, deoxygenation, isomerization, and glycosylation reactions.
CAS Number
126105-12-2
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (88.87 mM)
Smiles
C[C@@] ([C@@] (CC[C@H] (O[C@] ([C@@H] ([C@@H] (O) [C@@H]1O) O) ([H]) O[C@@H]1CO) C2 (C) C) ([H]) C2=CC3) ([C@@H] (C[C@@]45C) O) [C@]3 ([H]) [C@@]4 (CC[C@]5 ([H]) [C@H] (C) CC[C@H] (C (C) (O) C) O[C@H] (O[C@H] (CO[C@@H] ([C@@H] ([C@@H] (O) [C@@H]6O) O) O[C@@H]6CO) [C@@H] (O) [C@@H]7O) [C@@H]7O[C@] ([C@@H] ([C@@H] (O) [C@@H]8O) O) ([H]) O[C@@H]8CO) C
Molecular Formula
C54H92O24
Molecular Weight
1125.29
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Siamenoside I

Siamenoside I is a cucurbitacin and a glycoside.

CAS Number126105-12-2
PubChem CID71307460
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[(3R,6R)-2-hydroxy-6-[(3S,8S,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptan-3-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Molecular FormulaC54H92O24
Molecular Weight1125.3
XLogP-1.5
Topological Polar Surface Area398
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count17
Heavy Atom Count78
Formal Charge0
Complexity2030
SMILES
C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(C[C@H]([C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)O)C)C
InChI
InChI=1S/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30+,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
InChIKey
XJIPREFALCDWRQ-UYQGGQRHSA-N
Chemical Structure
2D Structure
2D structure of Siamenoside I
CAS: 126105-12-2
CID: 71307460
Formula: C54H92O24
MW: 1125.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1125.3
XLogP3-1.5
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count24
Rotatable Bond Count17
Exact Mass1124.59785380
Monoisotopic Mass1124.59785380
Topological Polar Surface Area398 Ų
Heavy Atom Count78
Formal Charge0
Complexity2030
Isotope Atom Count0
Defined Atom Stereocenter Count30
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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