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Nudicaucin B

CAT: 0804-HY-N5085-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N5085-01Size:10 mg
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Description
Nudicaucin B is a triterpenoid saponi found in Hedyotis nudicaulis[1]. Nudicaucin B has antifungal activities[2].
CAS Number
211557-36-7
UNSPSC
12352005
Target
Fungal
Type
Natural Products
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/nudicaucin-b.html
Solubility
10 mM in DMSO
Smiles
OC[C@H]([C@H]([C@@H]([C@H]1O)O)O)O[C@H]1OC([C@]23[C@](CC(C)(CC3)C)([H])C4=CC[C@@]([C@@]5([C@@](C(C)([C@H](CC5)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@@H]7O[C@@H]([C@@H]([C@@H]([C@H]7O)O)O)CO)O)C)([H])CC8)C)([H])[C@]8(C)[C@@]4(CC2)C)=O
Molecular Formula
C47H76O17
Molecular Weight
913.10
References & Citations
[1]Bora Kim, et al. Identification of novel compounds, oleanane- and ursane-type triterpene glycosides, from Trevesia palmata: their biocontrol activity against phytopathogenic fungi. Sci Rep. 2018 Sep 28;8 (1) :14522|[2]MasatakaKonishi, et al. Triterpenoid saponins from Hedyotis nudicaulis.Phytochemistry. Volume 48, Issue 3, June 1998, Pages 525-528
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Nudicaucin B

Nudicaucin B has been reported in Debia ovatifolia with data available.

CAS Number211557-36-7
PubChem CID102316453
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC47H76O17
Molecular Weight913.1
XLogP2.6
Topological Polar Surface Area275
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Heavy Atom Count64
Formal Charge0
Complexity1740
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O
InChI
InChI=1S/C47H76O17/c1-42(2)14-16-47(41(58)64-40-35(56)33(54)31(52)26(20-49)61-40)17-15-45(6)22(23(47)18-42)8-9-28-44(5)12-11-29(43(3,4)27(44)10-13-46(28,45)7)62-38-36(57)37(24(50)21-59-38)63-39-34(55)32(53)30(51)25(19-48)60-39/h8,23-40,48-57H,9-21H2,1-7H3/t23-,24-,25+,26+,27-,28+,29-,30-,31+,32-,33-,34+,35+,36+,37-,38-,39-,40-,44-,45+,46+,47-/m0/s1
InChIKey
LCMURMAVBYASPU-CEEJWYRFSA-N
Chemical Structure
2D Structure
2D structure of Nudicaucin B
CAS: 211557-36-7
CID: 102316453
Formula: C47H76O17
MW: 913.1
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight913.1
XLogP32.6
Hydrogen Bond Donor Count10
Hydrogen Bond Acceptor Count17
Rotatable Bond Count9
Exact Mass912.50825095
Monoisotopic Mass912.50825095
Topological Polar Surface Area275 Ų
Heavy Atom Count64
Formal Charge0
Complexity1740
Isotope Atom Count0
Defined Atom Stereocenter Count22
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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