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Ohchinin

CAT: 0804-HY-N3151Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N3151Size:1 Each
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Description
Ohchinin is a limonoid, that can be isolated from the fruit of Melia azedarach L.[1].
CAS Number
67023-80-7
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/ohchinin.html
Solubility
10 mM in DMSO
Smiles
C[C@]12[C@@]3([H])[C@](OC[C@@]3([C@H](O)C[C@@H]2OC(/C=C/C4=CC=CC=C4)=O)C)([H])[C@]5([H])[C@@](C)(C6=C(C)[C@H](C7=COC=C7)C[C@@]6([H])O5)[C@@H]1CC(OC)=O
Molecular Formula
C36H42O8
Molecular Weight
602.71
References & Citations
[1]Akihisa T, et al. Limonoids from the fruits of Melia azedarach and their cytotoxic activities. Phytochemistry. 2013 May;89:59-70.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Ohchinin

(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.0²,⁹.0⁴,⁸.0¹⁵,¹⁸]octadec-7-en-12-yl (2E)-3-phenylprop-2-enoate has been reported in Melia azedarach with data available.

CAS Number67023-80-7
PubChem CID102004580
IUPAC Name[(1R,2S,4R,6R,9R,10R,11R,12S,14R,15R,18R)-6-(furan-3-yl)-14-hydroxy-10-(2-methoxy-2-oxoethyl)-7,9,11,15-tetramethyl-3,17-dioxapentacyclo[9.6.1.02,9.04,8.015,18]octadec-7-en-12-yl] (E)-3-phenylprop-2-enoate
Molecular FormulaC36H42O8
Molecular Weight602.7
XLogP4.2
Topological Polar Surface Area104
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count44
Formal Charge0
Complexity1220
SMILES
CC1=C2[C@@H](C[C@H]1C3=COC=C3)O[C@H]4[C@@]2([C@@H]([C@]5([C@H](C[C@H]([C@@]6([C@@H]5[C@H]4OC6)C)O)OC(=O)/C=C/C7=CC=CC=C7)C)CC(=O)OC)C
InChI
InChI=1S/C36H42O8/c1-20-23(22-13-14-41-18-22)15-24-30(20)36(4)25(16-29(39)40-5)35(3)27(44-28(38)12-11-21-9-7-6-8-10-21)17-26(37)34(2)19-42-31(32(34)35)33(36)43-24/h6-14,18,23-27,31-33,37H,15-17,19H2,1-5H3/b12-11+/t23-,24-,25-,26-,27+,31-,32+,33-,34-,35+,36-/m1/s1
InChIKey
FCOMMYNXUJVOPV-VSCMBUAFSA-N
Chemical Structure
2D Structure
2D structure of Ohchinin
CAS: 67023-80-7
CID: 102004580
Formula: C36H42O8
MW: 602.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight602.7
XLogP34.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass602.28796829
Monoisotopic Mass602.28796829
Topological Polar Surface Area104 Ų
Heavy Atom Count44
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count11
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5762882Ohchinin
GTR19180898Ohchinin acetate

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