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Ecdysoside B

CAT: 0013-GTR19265972-01Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19265972-01Size:50 mg
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Description
Ecdysoside B (compound 6b) is a pregnane glycoside isolated from the plant Ecdysanthera rosea. This compound and its derivatives and isomers exhibit anticancer, immunosuppressive, and anti-inflammatory activities. Ecdysoside B demonstrates cytotoxicity against various human tumor cell lines, including PANC-1 (human pancreatic cancer cells), A375 (human melanoma cells), and U87 (glioblastoma U87 cells) . It is a valuable compound for research in cancer, immunomodulation, and anti-inflammation.
CAS Number
1887196-18-0
Smiles
O=C1[C@@]23C ([C@]4 ([C@] (CC2) ([C@]5 (C) C (=CC4) C[C@@H] (O[C@H]6C[C@H] (OC) [C@H] (O[C@H]7C[C@H] (OC) [C@H] (O[C@H]8C[C@@H] (OC) [C@H] (O) [C@@H] (C) O8) [C@@H] (C) O7) [C@@H] (C) O6) CC5) [H]) [H]) =CC (=O) [C@@]3 ([C@@H] (C) O1) [H]
Molecular Formula
C42H62O13
Molecular Weight
774.93
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

(1R,5S,6R,9S,12S,13R,16S)-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,18-diene-4,8-dione
CAS Number1887196-18-0
PubChem CID178203487
IUPAC Name(1R,5S,6R,9S,12S,13R,16S)-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,18-diene-4,8-dione
Molecular FormulaC42H62O13
Molecular Weight774.9
XLogP3.1
Topological Polar Surface Area147
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Heavy Atom Count55
Formal Charge0
Complexity1520
SMILES
C[C@@H]1[C@H]([C@@H](C[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@H]4CC[C@@]5([C@H]6CC[C@@]78[C@@H]([C@H](OC7=O)C)C(=O)C=C8[C@@H]6CC=C5C4)C)C)C)OC)O
InChI
InChI=1S/C42H62O13/c1-20-36-29(43)16-28-26-10-9-24-15-25(11-13-41(24,5)27(26)12-14-42(28,36)40(45)52-20)53-33-18-31(47-7)38(22(3)50-33)55-35-19-32(48-8)39(23(4)51-35)54-34-17-30(46-6)37(44)21(2)49-34/h9,16,20-23,25-27,30-39,44H,10-15,17-19H2,1-8H3/t20-,21-,22-,23-,25+,26-,27+,30-,31+,32+,33+,34+,35+,36+,37-,38-,39-,41+,42-/m1/s1
InChIKey
ZLVYLPKAALGUTL-IQPDWCRWSA-N
Chemical Structure
2D Structure
2D structure of (1R,5S,6R,9S,12S,13R,16S)-16-[(2R,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-6,13-dimethyl-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icosa-2,18-diene-4,8-dione
CAS: 1887196-18-0
CID: 178203487
Formula: C42H62O13
MW: 774.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight774.9
XLogP33.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count13
Rotatable Bond Count9
Exact Mass774.41904203
Monoisotopic Mass774.41904203
Topological Polar Surface Area147 Ų
Heavy Atom Count55
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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