Summary

IMPPAT Phytochemical identifier: IMPHY000426

Phytochemical name: Rotundioside F

Synonymous chemical names:
rotundioside f

External chemical identifiers:
CID:101093904, ZINC:ZINC000255217989

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@H]2[C@@H](O[C@@H]([C@@H]([C@@H]2O)O)C)O[C@H]2CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3C=C[C@]34[C@@]2(C)C[C@H]([C@@]2([C@H]4CC(C)(C)CC2)CO3)O)C)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O

InChI:
InChI=1S/C48H78O16/c1-22-30(51)33(54)36(57)39(59-22)63-38-35(56)32(53)24(20-49)61-41(38)64-37-34(55)31(52)23(2)60-40(37)62-29-12-13-44(7)25(43(29,5)6)10-14-45(8)26(44)11-15-48-27-18-42(3,4)16-17-47(27,21-58-48)28(50)19-46(45,48)9/h11,15,22-41,49-57H,10,12-14,16-21H2,1-9H3/t22-,23+,24+,25-,26+,27+,28+,29-,30-,31-,32+,33+,34-,35-,36+,37+,38+,39-,40-,41-,44-,45+,46-,47+,48-/m0/s1

InChIKey:
HMEMJYQIFNQSFR-DQKATWECSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@H][C@@H]O[C@@H][C@@H][C@@H]6O))O))C)))O[C@H]CC[C@][C@H]C6C)C))CC[C@@][C@@H]6C=C[C@@][C@@]6C)C[C@H][C@@][C@H]6CCC)C)CC6)))))CO7)))O))))))))C)))))C)))))))))[C@@H][C@H][C@@H]6O))O))O[C@@H]O[C@@H]C)[C@@H][C@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC23OCC4(CCCCC42)CCC3C2CCC3CC(OC4OCCCC4OC4OCCCC4OC4CCCCO4)CCC3C12

Scaffold Graph/Node level:
C1CCC(OC2CCCOC2OC2CCCOC2OC2CCC3C(CCC4C3CCC35OCC6(CCCCC63)CCC45)C2)OC1

Scaffold Graph level:
C1CCC(CC2CCCCC2CC2CCCCC2CC2CCC3C(CCC4C3CCC35CCC6(CCCCC63)CCC45)C2)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: 2.656

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Chemical structure download