Summary

IMPPAT Phytochemical identifier: IMPHY010848

Phytochemical name: Protoeruboside B

Synonymous chemical names:
protoeruboside b

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OC2CCCC3(C2(C)C(O)CC2C3CCC3C2CC2C3C(C(O2)(O)CCC(CO[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)C)C)C)[C@@H]([C@H]([C@@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O)O)O

InChI:
InChI=1S/C57H96O30/c1-20(19-77-50-43(72)39(68)35(64)27(14-58)78-50)9-11-57(76)21(2)34-22-7-8-25-24(23(22)12-26(34)87-57)13-32(63)56(4)33(6-5-10-55(25,56)3)83-51-46(75)42(71)47(31(18-62)82-51)84-54-49(86-53-45(74)41(70)37(66)29(16-60)80-53)48(38(67)30(17-61)81-54)85-52-44(73)40(69)36(65)28(15-59)79-52/h20-54,58-76H,5-19H2,1-4H3/t20?,21?,22?,23?,24?,25?,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+,53+,54+,55?,56?,57?/m1/s1

InChIKey:
LJBJOWJLPUWOCJ-YRPCVOJFSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCCCCCC6C)CO)CCC6CCCC6CCC5CCO5)O)CCCCO[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))C)))))C))))))))))))))C)))))))[C@@H][C@H][C@@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1

Scaffold Graph/Node level:
C(CCC1CC2C(CC3C2CCC2C4CCCC(OC5CCC(OC6OCCC(OC7CCCCO7)C6OC6CCCCO6)CO5)C4CCC32)O1)COC1CCCCO1

Scaffold Graph level:
C1CCC(CCCCCC2CC3CC4C(CCC5C6CCCC(CC7CCC(CC8CCCC(CC9CCCCC9)C8CC8CCCCC8)CC7)C6CCC54)C3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Furostane steroids

NP-Likeness score: 1.648

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Chemical structure download