Summary

IMPPAT Phytochemical identifier: IMPHY008302

Phytochemical name: Helianthoside C

Synonymous chemical names:
helianthoside c

External chemical identifiers:
CID:131753058

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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(COC3OCC(C(C3O)O)O)C(C(C2O)OC2OC(C)C(C(C2O)O)OC2OC(C)C(C(C2O)O)O)O)(C)C)C(C(C1O)O)O

InChI:
InChI=1S/C70H114O34/c1-25-38(75)43(80)48(85)58(94-25)100-53-26(2)95-59(50(87)45(53)82)102-55-42(79)33(24-93-57-47(84)39(76)30(72)22-91-57)98-62(52(55)89)99-37-14-15-67(8)34(66(37,6)7)13-16-68(9)35(67)12-11-28-29-19-65(4,5)17-18-70(29,36(74)20-69(28,68)10)64(90)104-63-56(40(77)31(73)23-92-63)103-60-51(88)46(83)54(27(3)96-60)101-61-49(86)44(81)41(78)32(21-71)97-61/h11,25-27,29-63,71-89H,12-24H2,1-10H3

InChIKey:
KJOWFPGVPJXPDN-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC)OCCC6O))O))OCCOCCC6O))O))))OC=O)CCCCCC6C=CCCCC6CC%14O)))C))C)CCCC6C)CCCC6C)C))OCOCCOCOCCCC6O))O))O)))))))CCC6O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))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(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1OCCCC1OC1CCC(OC2CCCCO2)CO1)C12CCCCC1C1CCC3C4CCC(OC5CC(OC6CCC(OC7CCCCO7)CO6)CC(COC6CCCCO6)O5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1CC1CCC(CC2CCCCC2)CC1)C12CCCCC1C1CCC3C4CCC(CC5CC(CCC6CCCCC6)CC(CC6CCC(CC7CCCCC7)CC6)C5)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: 1.893

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Chemical structure download