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Notoginsenoside D

CAT: 0804-HY-N16751Size: 1 EachDry Ice: NoHazardous: No
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Description
Notoginsenoside D is a dammarane-type triterpene oligoglycoside. Notoginsenoside D can be isolated from the dried roots of Panax notoginseng (BURK.) F. H. CHEN. Notoginsenoside D can be used in the research of liver injury[1].
CAS Number
193895-50-0
UNSPSC
12352005
Target
Others
Related Pathways
Others
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Metabolic Disease
Smiles
C[C@]12[C@]3([C@@](C[C@H]([C@]1([H])[C@@](CC2)([H])[C@@](CC/C=C(C)/C)(C)O[C@@H]4O[C@@H]([C@H]([C@@H]([C@H]4O)O)O)CO[C@@H]5O[C@@H]([C@H]([C@@H]([C@H]5O)O)O)CO[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O)O)([H])[C@@]7([C@@](C(C)([C@H](CC7)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O[C@H]%10[C@@H]([C@H]([C@@H](CO%10)O)O)O)C)([H])CC3)C)C
Molecular Formula
C64H108O31
Molecular Weight
1373.52
References & Citations
[1]Yoshikawa M, et al. Bioactive saponins and glycosides. VIII. Notoginseng (1) : new dammarane-type triterpene oligoglycosides, notoginsenosides-A, -B, -C, and-D, from the dried root of Panax notoginseng (Burk.) FH Chen[J]. Chemical and pharmaceutical bulletin, 1997, 45 (6) : 1039-1045.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Notoginsenoside D

Notoginsenoside D has been reported in Panax pseudoginseng with data available.

CAS Number193895-50-0
PubChem CID101704409
IUPAC Name(2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-6-[(2S)-2-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-3-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-6-methylhept-5-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
Molecular FormulaC64H108O31
Molecular Weight1373.5
XLogP-3.3
Topological Polar Surface Area495
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Heavy Atom Count95
Formal Charge0
Complexity2540
SMILES
CC(=CCC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H](CO7)O)O)O)C)C)O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[C@H]1[C@@H]([C@H]([C@@H](CO1)O)O)O)O)O)O)O)O)O)C
InChI
InChI=1S/C64H108O31/c1-25(2)10-9-14-64(8,95-57-51(83)45(77)43(75)33(91-57)24-87-55-50(82)44(76)42(74)32(90-55)23-86-54-48(80)38(70)28(68)21-84-54)26-11-16-63(7)37(26)27(67)18-35-61(5)15-13-36(60(3,4)34(61)12-17-62(35,63)6)92-58-52(46(78)40(72)30(19-65)88-58)94-59-53(47(79)41(73)31(20-66)89-59)93-56-49(81)39(71)29(69)22-85-56/h10,26-59,65-83H,9,11-24H2,1-8H3/t26-,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+,53+,54-,55+,56-,57-,58-,59-,61-,62+,63+,64-/m0/s1
InChIKey
UIFSQNKEIFIEJO-SQQCDOLMSA-N
Chemical Structure
2D Structure
2D structure of Notoginsenoside D
CAS: 193895-50-0
CID: 101704409
Formula: C64H108O31
MW: 1373.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1373.5
XLogP3-3.3
Hydrogen Bond Donor Count19
Hydrogen Bond Acceptor Count31
Rotatable Bond Count20
Exact Mass1372.6874566
Monoisotopic Mass1372.6874566
Topological Polar Surface Area495 Ų
Heavy Atom Count95
Formal Charge0
Complexity2540
Isotope Atom Count0
Defined Atom Stereocenter Count38
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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