Summary

IMPPAT Phytochemical identifier: IMPHY005124

Phytochemical name: Avenacin A 1

Synonymous chemical names:
avenacin

External chemical identifiers:
CID:174808

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Chemical structure information

SMILES:
OCC1OC(OC2C(OCC(C2O)OC2OC(CO)C(C(C2O)O)O)OC2CCC3(C(C2(C)CO)CCC2(C3CC3OC43C2(C)CC(C2(C4CC(C)(C=O)C(C2)OC(=O)c2ccccc2NC)C)O)C)C)C(C(C1O)O)O

InChI:
InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3

InChIKey:
SYXUBXTYGFJFEH-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCOCCC6O))OCOCCO))CCC6O))O))O)))))))))OCCCCCC6C)CO)))CCCC6CCOC3C7C)CCCC6CCC)C=O))CC6)OC=O)cccccc6NC))))))))))))))C))O)))))))))C)))))C)))))))))CCC6O))O))O

Functional groups:
CC1OC1(C)C, CC=O, CO, COC(C)OC, cC(=O)OC, cNC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2C(CCC3C4CCC5CC(OC6OCC(OC7CCCCO7)CC6OC6CCCCO6)CCC5C4CC4OC423)C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2C(CCC3C4CCC5CC(CC6CCC(CC7CCCCC7)CC6CC6CCCCC6)CCC5C4CC4CC423)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Oleanane triterpenoids

NP-Likeness score: 1.946

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Chemical structure download