Summary

IMPPAT Phytochemical identifier: IMPHY003233

Phytochemical name: Calenduloside A

Synonymous chemical names:
calenduloside a

External chemical identifiers:
CID:3439408

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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)O)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)O)O

InChI:
InChI=1S/C42H68O13/c1-37(2)14-16-42(36(50)51)17-15-40(6)21(22(42)18-37)8-9-26-39(5)12-11-27(38(3,4)25(39)10-13-41(26,40)7)54-34-32(49)30(47)33(24(20-44)53-34)55-35-31(48)29(46)28(45)23(19-43)52-35/h8,22-35,43-49H,9-20H2,1-7H3,(H,50,51)

InChIKey:
WIGHCPZBXOGLKE-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)C))CCCC6CC=CC6C)CCCC6CCC)C)CC6)))))C=O)O))))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CCC(OC5CCCCO5)CO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2CCC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)OC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2)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: 2.735

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Chemical structure download