Summary

IMPPAT Phytochemical identifier: IMPHY001187

Phytochemical name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (4aS,6aR,6aS,6bR,8R,8aR,9S,10R,11R,12aR,14bS)-8,10,11-trihydroxy-9-(hydroxymethyl)-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,1

Synonymous chemical names:
chebuloside ii

External chemical identifiers:
CID:102005082

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC(=O)[C@@]23CCC(C[C@H]3C3=CC[C@H]4[C@@]([C@@]3(CC2)C)(C)C[C@@H](O)[C@@H]2[C@]4(C)C[C@H]([C@@H]([C@]2(C)CO)O)O)(C)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C36H58O11/c1-31(2)9-11-36(30(45)47-29-26(43)25(42)24(41)22(16-37)46-29)12-10-34(5)18(19(36)13-31)7-8-23-32(3)14-21(40)28(44)33(4,17-38)27(32)20(39)15-35(23,34)6/h7,19-29,37-44H,8-17H2,1-6H3/t19-,20+,21+,22+,23+,24+,25-,26+,27+,28-,29-,32+,33+,34+,35+,36-/m0/s1

InChIKey:
DZVIFFMYEULLBY-CABPEOBRSA-N

DeepSMILES:
OC[C@H]O[C@@H]OC=O)[C@]CCCC[C@H]6C=CC[C@H][C@@][C@@]6CC%14))C))C)C[C@@H]O)[C@@H][C@]6C)C[C@H][C@@H][C@]6C)CO)))O))O))))))))))))))C)C)))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(=O)O[C@@H](C)OC, CC=C(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)C12CCCCC1C1CCC3C4CCCCC4CCC3C1CC2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 3.09

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Chemical structure download