Summary

IMPPAT Phytochemical identifier: IMPHY002147

Phytochemical name: Barringtoside B

Synonymous chemical names:
barringtoside b

External chemical identifiers:
CID:101665687

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@H]([C@@H]2O[C@@H]2OC[C@H]([C@@H]([C@H]2O)O)O)O)C(=O)O)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC=C3[C@@]2(C)C[C@H]([C@@]2([C@H]3CC(C)(C)[C@H]([C@@H]2O)OC(=O)/C(=C/C)/C)COC(=O)C(C)C)O)C)C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C56H88O22/c1-12-25(4)47(70)78-44-43(66)56(23-72-46(69)24(2)3)27(19-51(44,5)6)26-13-14-31-53(9)17-16-33(52(7,8)30(53)15-18-54(31,10)55(26,11)20-32(56)59)74-50-42(77-49-38(64)36(62)35(61)29(21-57)73-49)40(39(65)41(76-50)45(67)68)75-48-37(63)34(60)28(58)22-71-48/h12-13,24,27-44,48-50,57-66H,14-23H2,1-11H3,(H,67,68)/b25-12+/t27-,28+,29+,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40-,41-,42+,43-,44-,48-,49-,50+,53-,54+,55+,56-/m0/s1

InChIKey:
JTTZDDVQCIGWHI-ABVCYSLDSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@H][C@@H]6O[C@@H]OC[C@H][C@@H][C@H]6O))O))O)))))))O))C=O)O))))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6CC=C[C@@]6C)C[C@H][C@@][C@H]6CCC)C)[C@H][C@@H]6O))OC=O)/C=C/C))/C))))))))COC=O)CC)C))))))O))))))))C)))))C)))))))))[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4OCCC(OC5CCCCO5)C4OC4CCCCO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCOC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)C2CC2CCCCC2)CC1

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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: 2.639

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Chemical structure download