Summary

IMPPAT Phytochemical identifier: IMPHY007726

Phytochemical name: Calenduloside B

Synonymous chemical names:
calenduloside b

External chemical identifiers:
CID:4316934, ChEBI:142255, MolPort-007-980-804

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)C)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2)C(=O)OC2OC(CO)C(C(C2O)O)O)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C48H78O18/c1-43(2)14-16-48(42(60)66-41-36(58)33(55)31(53)25(20-50)62-41)17-15-46(6)22(23(48)18-43)8-9-28-45(5)12-11-29(44(3,4)27(45)10-13-47(28,46)7)64-39-37(59)34(56)38(26(21-51)63-39)65-40-35(57)32(54)30(52)24(19-49)61-40/h8,23-41,49-59H,9-21H2,1-7H3

InChIKey:
NAIMCEFAGOEXSH-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)OCOCCO))CCC6O))O))O)))))))))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))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(OC1CCCCO1)C12CCCCC1C1=CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph/Node level:
OC(OC1CCCCO1)C12CCCCC1C1CCC3C4CCC(OC5CCC(OC6CCCCO6)CO5)CC4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCCC1)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: 2.282

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Chemical structure download