Summary

IMPPAT Phytochemical identifier: IMPHY008220

Phytochemical name: Helianthoside B

Synonymous chemical names:
helianthoside b

External chemical identifiers:
CID:3990655

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Chemical structure information

SMILES:
OCC1OC(OC2C(C)OC(C(C2O)O)OC2C(OCC(C2O)O)OC(=O)C23CCC(CC3C3=CCC4C(C3(CC2O)C)(C)CCC2C4(C)CCC(C2(C)C)OC2OC(C)C(C(C2O)O)OC2OCC(C(C2O)O)O)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C58H94O25/c1-23-44(80-47-40(69)34(63)27(60)21-74-47)38(67)42(71)48(76-23)79-33-13-14-55(7)30(54(33,5)6)12-15-56(8)31(55)11-10-25-26-18-53(3,4)16-17-58(26,32(62)19-57(25,56)9)52(73)83-51-46(35(64)28(61)22-75-51)82-49-43(72)39(68)45(24(2)77-49)81-50-41(70)37(66)36(65)29(20-59)78-50/h10,23-24,26-51,59-72H,11-22H2,1-9H3

InChIKey:
PLKRAHMPROXVOQ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCC)CCC6O))O))OCOCCCC6O))O))O)))))))))))))))))))))))))C)C)))))))))))))))CCC6O))O))O

Functional groups:
CC=C(C)C, CO, COC(C)OC, COC(C)OC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CCC(CC6CCCCC6)CC5)CC4CCC3C1CC2

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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: 2.133

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Chemical structure download