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Tenuifoliose J

CAT: 0931-TN2426-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0931-TN2426-01Size:1 mg
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CAS Number
147742-15-2
Target
Others
Related Pathways
Others
Purity
0.99885
Bioactivity
Tenuifoliose J is a naturally occurring product isolated from Polygala tenuifolia Willd, and Tenuifoliose J represents one of the structurally diverse secondary metabolites found in this species, which is traditionally used in ethnomedicine, and Tenuifoliose J is of pharmacological interest in natural product chemistry for its potential contributions to neuroactive and adaptogenic research fields.
Smiles
O=C(OCC1(OC2OC(CO)C(OC(=O)C=CC3=CC=C(O)C=C3)C(OC4OC(COC(=O)C)C(OC(=O)C)C(OC5OC(CO)C(O)C(O)C5O)C4O)C2OC6OC(CO)C(O)C(O)C6O)OC(CO)C(O)C1OC(=O)C=7C=CC=CC7)C=CC8=CC=C(O)C=C8
Molecular Formula
C59H72O33
Molecular Weight
1309.2
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

IMOMQWSGISWIID-BDGZMTBQSA-N has been reported in Polygala tenuifolia with data available.

CAS Number147742-15-2
PubChem CID11818850
IUPAC Name[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
Molecular FormulaC59H72O33
Molecular Weight1309.2
XLogP-2.3
Topological Polar Surface Area498
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count33
Rotatable Bond Count29
Heavy Atom Count92
Formal Charge0
Complexity2430
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@@H]([C@@H]2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@]4([C@H]([C@@H]([C@H](O4)CO)O)OC(=O)C5=CC=CC=C5)COC(=O)/C=C/C6=CC=C(C=C6)O)CO)OC(=O)/C=C/C7=CC=C(C=C7)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC(=O)C
InChI
InChI=1S/C59H72O33/c1-26(64)79-24-37-49(81-27(2)65)50(87-55-45(75)43(73)40(70)33(20-60)82-55)47(77)57(85-37)88-51-48(86-39(69)19-13-29-10-16-32(67)17-11-29)36(23-63)84-58(52(51)89-56-46(76)44(74)41(71)34(21-61)83-56)92-59(25-80-38(68)18-12-28-8-14-31(66)15-9-28)53(42(72)35(22-62)91-59)90-54(78)30-6-4-3-5-7-30/h3-19,33-37,40-53,55-58,60-63,66-67,70-77H,20-25H2,1-2H3/b18-12+,19-13+/t33-,34-,35-,36-,37-,40-,41-,42-,43+,44+,45-,46-,47-,48-,49-,50-,51+,52-,53+,55+,56+,57+,58-,59+/m1/s1
InChIKey
IMOMQWSGISWIID-BDGZMTBQSA-N
Chemical Structure
2D Structure
2D structure of [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-4-[(2S,3R,4R,5R,6R)-5-acetyloxy-6-(acetyloxymethyl)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-(hydroxymethyl)-5-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
CAS: 147742-15-2
CID: 11818850
Formula: C59H72O33
MW: 1309.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1309.2
XLogP3-2.3
Hydrogen Bond Donor Count14
Hydrogen Bond Acceptor Count33
Rotatable Bond Count29
Exact Mass1308.3955847
Monoisotopic Mass1308.3955847
Topological Polar Surface Area498 Ų
Heavy Atom Count92
Formal Charge0
Complexity2430
Isotope Atom Count0
Defined Atom Stereocenter Count24
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count2
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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