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Methyl protodioscin

CAT: 0013-GTR19159055-05Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19159055-05Size:2 mg
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Description
Methyl protodioscin potentially increase HDL cholesterol while reducing LDL cholesterol and triglycerides. Methyl protodioscin has antitumor property. Methyl protodioscin induced apoptotic process in human A549 cells is closely associated with Mitochondrial membrane potential, caspase-3, and mitochondrial cytochrome c.
CAS Number
54522-52-0
Product Name Alternative
NSC-698790 | Smilax saponin B
Purity
>98% (HPLC)
Solubility
In Vitro: DMSO : 100 mg/mL (94.05 mM)
Smiles
[C@H]1 ([C@@H] ([C@@H] ([C@H] ([C@@H] (O1) O[C@@H]1CC2=CC[C@H]3[C@@H]4C[C@@H]5O[C@@] ([C@H] ([C@@H]5[C@]4 (CC[C@@H]3[C@]2 (CC1) C) C) C) (CC[C@H] (CO[C@H]1[C@@H] ([C@H] ([C@@H] ([C@H] (O1) CO) O) O) O) C) OC) O[C@H]1[C@@H] ([C@@H] ([C@H] ([C@@H] (O1) C) O) O) O) O) O[C@H]1[C@@H] ([C@@H] ([C@H] ([C@@H] (O1) C) O) O) O) CO
Molecular Formula
C52H86O22
Molecular Weight
1063.23
Storage Conditions
Storage temperature: -20°C. Stability: ≥ 2 years
Notes
For research use only.

Chemical Information

Methylprotodioscin

Methylprotodioscin is a steroid saponin.

CAS Number54522-52-0
PubChem CID11263254
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3S,4S,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-methoxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutyl]-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-en-16-yl]oxy]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC52H86O22
Molecular Weight1063.2
XLogP-0.7
Topological Polar Surface Area335
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Heavy Atom Count74
Formal Charge0
Complexity1920
SMILES
C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@@]4(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]1(CC[C@@H](C)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)OC
InChI
InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45-,46-,47+,48+,49-,50+,51+,52-/m1/s1
InChIKey
HSSJYSJXBOCKQM-GVTGEURHSA-N
Chemical Structure
2D Structure
2D structure of Methylprotodioscin
CAS: 54522-52-0
CID: 11263254
Formula: C52H86O22
MW: 1063.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1063.2
XLogP3-0.7
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count15
Exact Mass1062.56107437
Monoisotopic Mass1062.56107437
Topological Polar Surface Area335 Ų
Heavy Atom Count74
Formal Charge0
Complexity1920
Isotope Atom Count0
Defined Atom Stereocenter Count31
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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