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Ardisiacrispin B

CAT: 0804-HY-N8198-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N8198-01Size:5 mg
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Description
Ardisiacrispin B displays cytotoxic effects in multi-factorial agent resistant cancer cells via ferroptotic and apoptotic cell death[1].
CAS Number
112766-96-8
UNSPSC
12352005
Target
Apoptosis; Ferroptosis
Type
Natural Products
Related Pathways
Apoptosis
Applications
Cancer-programmed cell death
Field of Research
Cancer
Assay Protocol
https://www.medchemexpress.com/ardisiacrispin-b.html
Purity
99.94
Solubility
DMSO : 100 mg/mL (ultrasonic)
Smiles
C[C@]12[C@]3(CC[C@@]4([H])[C@]2(CC[C@]5([H])[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O[C@@H]9O[C@@H]([C@H]([C@@H]([C@H]9O)O)O)CO)C)C)[C@@]%10([H])[C@@]([C@@H](C1)O)(CC[C@@](C)(C%10)C=O)CO3
Molecular Formula
C53H86O22
Molecular Weight
1075.24
References & Citations
[1]Armelle T Mbaveng, et al. A naturally occuring triterpene saponin ardisiacrispin B displayed cytotoxic effects in multi-factorial drug resistant cancer cells via ferroptotic and apoptotic cell death. Phytomedicine. 2018 Apr 1;43:78-85.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ardisiacrispin B

Ardisiacrispin B has been reported in Ardisia pusilla, Ardisia crispa, and other organisms with data available.

CAS Number112766-96-8
PubChem CID10441164
IUPAC Name(1S,2R,4S,5R,8R,10S,13R,14R,17S,18R,20S)-10-[(2S,3R,4S,5S)-5-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-hydroxy-4,5,9,9,13,20-hexamethyl-24-oxahexacyclo[15.5.2.01,18.04,17.05,14.08,13]tetracosane-20-carbaldehyde
Molecular FormulaC53H86O22
Molecular Weight1075.2
XLogP-0.6
Topological Polar Surface Area343
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Heavy Atom Count75
Formal Charge0
Complexity2060
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CO[C@H]([C@@H]([C@H]3O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5CC[C@@]6([C@H]7CC[C@@]89[C@@H]1C[C@@](CC[C@]1(CO8)[C@@H](C[C@]9([C@@]7(CC[C@H]6C5(C)C)C)C)O)(C)C=O)C)CO)O)O)O)O)O
InChI
InChI=1S/C53H86O22/c1-23-32(58)36(62)39(65)43(69-23)75-42-38(64)34(60)25(19-55)71-46(42)72-26-20-67-45(41(35(26)61)74-44-40(66)37(63)33(59)24(18-54)70-44)73-31-10-11-49(5)27(47(31,2)3)8-12-50(6)28(49)9-13-53-29-16-48(4,21-56)14-15-52(29,22-68-53)30(57)17-51(50,53)7/h21,23-46,54-55,57-66H,8-20,22H2,1-7H3/t23-,24+,25+,26-,27-,28+,29+,30+,31-,32-,33+,34+,35-,36+,37-,38-,39+,40+,41+,42+,43-,44-,45-,46-,48-,49-,50+,51-,52+,53-/m0/s1
InChIKey
ZDIHSHLFPFGAGP-LLEYBADXSA-N
Chemical Structure
2D Structure
2D structure of Ardisiacrispin B
CAS: 112766-96-8
CID: 10441164
Formula: C53H86O22
MW: 1075.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1075.2
XLogP3-0.6
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count22
Rotatable Bond Count11
Exact Mass1074.56107437
Monoisotopic Mass1074.56107437
Topological Polar Surface Area343 Ų
Heavy Atom Count75
Formal Charge0
Complexity2060
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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