Summary

IMPPAT Phytochemical identifier: IMPHY000949

Phytochemical name: Convallamaroside

Synonymous chemical names:
convallamaroside

External chemical identifiers:
CID:441882, ChEBI:3864

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](OCC(=C)CC[C@@]2(O)O[C@@H]3[C@H]([C@@H]2C)[C@@]2([C@@H](C3)[C@@H]3CC[C@H]4[C@]([C@H]3CC2)(C)[C@@H](C[C@@H](C4)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O[C@@H]2O[C@H](C)[C@H]([C@@H]([C@H]2O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)O)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C57H94O27/c1-20(19-74-50-44(69)40(65)37(62)31(17-58)79-50)10-13-57(73)21(2)34-30(84-57)16-29-27-9-8-25-14-26(78-51-47(72)43(68)48(24(5)77-51)82-53-46(71)41(66)38(63)32(18-59)80-53)15-33(56(25,7)28(27)11-12-55(29,34)6)81-54-49(42(67)36(61)23(4)76-54)83-52-45(70)39(64)35(60)22(3)75-52/h21-54,58-73H,1,8-19H2,2-7H3/t21-,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+/m0/s1

InChIKey:
FNDDEEUISKKDMU-VQDATVTDSA-N

DeepSMILES:
OC[C@H]O[C@@H]OCC=C)CC[C@@]O)O[C@@H][C@H][C@@H]5C))[C@@][C@@H]C5)[C@@H]CC[C@H][C@][C@H]6CC%10)))C)[C@@H]C[C@@H]C6)O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))O[C@@H]O[C@H]C)[C@H][C@@H][C@H]6O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O)))))))O))O)))))))))))))C)))))))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1

Scaffold Graph/Node level:
CC(CCC1CC2C(CC3C2CCC2C3CCC3CC(OC4CCC(OC5CCCCO5)CO4)CC(OC4OCCCC4OC4CCCCO4)C32)O1)COC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC2CC3C(CCC4C3CCC3CC(CC5CCC(CC6CCCCC6)CC5)CC(CC5CCCCC5CC5CCCCC5)C34)C2C1

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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: 1.808

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Chemical structure download