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Macranthoidin A

CAT: 0931-T3858-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0931-T3858-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
140360-29-8
Target
Others
Related Pathways
Others
Purity
0.9983
Bioactivity
Macranthoidin A has anti-inflammation activity.
Smiles
[H][C@@]1(O[C@H]2CC[C@@]3(C)[C@@]([H])(CC[C@]4(C)[C@]3([H])CC=C3[C@]5([H])CC(C)(C)CC[C@@]5(CC[C@@]43C)C(=O)O[C@@H]3O[C@H](CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@]2(C)CO)OC[C@H](O)[C@H](O)[C@H]1O[C@]1([H])O[C@@H](C)[C@H](O)[C@@H](O[C@]2([H])O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O
Molecular Formula
C59H96O27
Molecular Weight
1237.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-

macranthoidin a has been reported in Lonicera macrantha, Nigella damascena, and Cephalaria gigantea with data available.

CAS Number140360-29-8
PubChem CID14564503
IUPAC Name[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10S,12aR,14bS)-10-[(2S,3R,4S,5S)-3-[(2S,3R,4R,5S,6S)-3,5-dihydroxy-6-methyl-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
Molecular FormulaC59H96O27
Molecular Weight1237.4
XLogP-1.9
Topological Polar Surface Area433
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count15
Heavy Atom Count86
Formal Charge0
Complexity2390
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2O[C@H]3CC[C@]4([C@H]([C@]3(C)CO)CC[C@@]5([C@@H]4CC=C6[C@]5(CC[C@@]7([C@H]6CC(CC7)(C)C)C(=O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O
InChI
InChI=1S/C59H96O27/c1-24-34(64)46(84-49-43(73)40(70)37(67)29(20-61)81-49)45(75)51(79-24)85-47-35(65)27(63)21-77-52(47)83-33-11-12-55(4)31(56(33,5)23-62)10-13-58(7)32(55)9-8-25-26-18-54(2,3)14-16-59(26,17-15-57(25,58)6)53(76)86-50-44(74)41(71)38(68)30(82-50)22-78-48-42(72)39(69)36(66)28(19-60)80-48/h8,24,26-52,60-75H,9-23H2,1-7H3/t24-,26-,27-,28+,29+,30+,31+,32+,33-,34-,35-,36+,37+,38+,39-,40-,41-,42+,43+,44+,45+,46+,47+,48+,49-,50-,51-,52-,55-,56-,57+,58+,59-/m0/s1
InChIKey
VUEGHZSQVJADCO-UGZFTLGKSA-N
Chemical Structure
2D Structure
2D structure of Olean-12-en-28-oic acid, 3-((O-beta-D-glucopyranosyl-(1->3)-O-6-deoxy-alpha-L-mannopyranosyl-(1->2)-alpha-L-arabinopyranosyl)oxy)-23-hydroxy-, 6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl ester, (3beta,4alpha)-
CAS: 140360-29-8
CID: 14564503
Formula: C59H96O27
MW: 1237.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1237.4
XLogP3-1.9
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count27
Rotatable Bond Count15
Exact Mass1236.61389778
Monoisotopic Mass1236.61389778
Topological Polar Surface Area433 Ų
Heavy Atom Count86
Formal Charge0
Complexity2390
Isotope Atom Count0
Defined Atom Stereocenter Count33
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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300602Macranthoidin A
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