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Protogracillin

CAT: 0013-GTR19171155-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19171155-01Size:1 mg
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Description
Protogracillin is a steroidal saponin isolated from Dioscorea zingiberensis rhizomes. It exhibits antithrombotic properties and potential cardiovascular risk reduction, making it a candidate for research in thrombosis and cardiovascular disease models, both in vitro and in vivo.
CAS Number
54848-30-5
Product Name Alternative
Zingiberensis, Protogracillin, Dioscorea, Inhibitor, inhibit
Purity
99.74% (May vary between batches)
Solubility
DMSO:30 mg/mL (28.16 mM) ;10% DMSO+40% PEG300+5% Tween 80+45% Saline:2 mg/mL (1.88 mM)
Smiles
[H][C@]12C[C@@]3 ([H]) [C@]4 ([H]) CC=C5C[C@H] (CC[C@]5 (C) [C@@]4 ([H]) CC[C@]3 (C) [C@@]1 ([H]) [C@H] (C) [C@@] (O) (CC[C@@H] (C) CO[C@@H]1O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]1O) O2) O[C@]1 ([H]) O[C@H] (CO) [C@@H] (O) [C@H] (O[C@]2 ([H]) O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]2O) [C@H]1O[C@]1 ([H]) O[C@@H] (C) [C@H] (O) [C@@H] (O) [C@H]1O
Molecular Formula
C51H84O23
Molecular Weight
1065.2
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Protogracillin

Protogracillin is a steroid saponin.

CAS Number54848-30-5
PubChem CID441892
IUPAC Name(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5R,6R)-5-hydroxy-6-(hydroxymethyl)-2-[[(1S,2S,4S,6R,7S,8R,9S,12S,13R,16S)-6-hydroxy-7,9,13-trimethyl-6-[(3R)-3-methyl-4-[(2S,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]-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
Molecular FormulaC51H84O23
Molecular Weight1065.2
XLogP-1.2
Topological Polar Surface Area366
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count23
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)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)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)O
InChI
InChI=1S/C51H84O23/c1-20(19-66-45-40(62)38(60)34(56)29(16-52)69-45)8-13-51(65)21(2)32-28(74-51)15-27-25-7-6-23-14-24(9-11-49(23,4)26(25)10-12-50(27,32)5)68-48-44(73-46-41(63)37(59)33(55)22(3)67-46)43(36(58)31(18-54)71-48)72-47-42(64)39(61)35(57)30(17-53)70-47/h6,20-22,24-48,52-65H,7-19H2,1-5H3/t20-,21+,22+,24+,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+,50+,51-/m1/s1
InChIKey
GMCGZPQYTRHQRU-DKWQWWTLSA-N
Chemical Structure
2D Structure
2D structure of Protogracillin
CAS: 54848-30-5
CID: 441892
Formula: C51H84O23
MW: 1065.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1065.2
XLogP3-1.2
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count23
Rotatable Bond Count15
Exact Mass1064.54033892
Monoisotopic Mass1064.54033892
Topological Polar Surface Area366 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

Alternative Products

CatalogName
TBZ0756Protogracillin
HY-N4277-01Methyl protogracillin

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