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Jacein

CAT: 0013-GTR19228754-04Size: 4 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19228754-04Size:4 mg
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Description
Jacein (CAS 35305-11-4) is a bioactive small molecule utilized in life science research. It serves as a valuable tool compound for in vitro biochemical assays and has been investigated in cellular models for studying biological pathways.
CAS Number
35305-11-4
Smiles
COc1cc (ccc1O) -c1oc2cc (O[C@@H]3O[C@H] (CO) [C@@H] (O) [C@H] (O) [C@H]3O) c (OC) c (O) c2c (=O) c1OC
Molecular Formula
C24H26O13
Molecular Weight
522.459
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Jacein

jacein has been reported in Centaurea nigra, Tridax procumbens, and Bidens pilosa with data available.

CAS Number35305-11-4
PubChem CID44259819
IUPAC Name5-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,6-dimethoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Molecular FormulaC24H26O13
Molecular Weight522.5
XLogP1
Topological Polar Surface Area194
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Heavy Atom Count37
Formal Charge0
Complexity835
SMILES
COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)O)OC)O
InChI
InChI=1S/C24H26O13/c1-32-11-6-9(4-5-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14?,16-,19+,20?,24-/m1/s1
InChIKey
NYTZRFVFIRTFIX-NIZXRZDQSA-N
Chemical Structure
2D Structure
2D structure of Jacein
CAS: 35305-11-4
CID: 44259819
Formula: C24H26O13
MW: 522.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight522.5
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count13
Rotatable Bond Count7
Exact Mass522.13734088
Monoisotopic Mass522.13734088
Topological Polar Surface Area194 Ų
Heavy Atom Count37
Formal Charge0
Complexity835
Isotope Atom Count0
Defined Atom Stereocenter Count3
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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