Summary

IMPPAT Phytochemical identifier: IMPHY013697

Phytochemical name: Quadranguloside

Synonymous chemical names:
quadranguloside

External chemical identifiers:
CID:131751883

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Chemical structure information

SMILES:
OCC1OC(OCC2OC(OC/C(=CCCC(C3CCC4(C3(C)CCC35C4CCC4C5(C3)CCC(C4(C)C)OC3OC(COC4OC(CO)C(C(C4O)O)O)C(C(C3O)O)O)C)CO)/C)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C54H90O23/c1-24(20-70-46-44(68)40(64)36(60)29(75-46)21-71-47-42(66)38(62)34(58)27(18-56)73-47)7-6-8-25(17-55)26-11-13-52(5)32-10-9-31-50(2,3)33(12-14-53(31)23-54(32,53)16-15-51(26,52)4)77-49-45(69)41(65)37(61)30(76-49)22-72-48-43(67)39(63)35(59)28(19-57)74-48/h7,25-49,55-69H,6,8-23H2,1-5H3/b24-7-

InChIKey:
LDXZNQGPXSJOLI-VAPIAZESSA-N

DeepSMILES:
OCCOCOCCOCOC/C=CCCCCCCCC5C)CCCC6CCCC6C7)CCCC6C)C))OCOCCOCOCCO))CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))C)))))CO))))))/C))))CCC6O))O))O)))))))CCC6O))O))O

Functional groups:
C/C=C(C)C, CO, COC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CCOC1CCCC(COC2CCCCO2)O1)CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23

Scaffold Graph/Node level:
C(CCCC1CCC2C1CCC13CC14CCC(OC1CCCC(COC5CCCCO5)O1)CC4CCC23)CCOC1CCCC(COC2CCCCO2)O1

Scaffold Graph level:
C(CCCC1CCCC(CCC2CCCCC2)C1)CCCC1CCC2C1CCC13CC14CCC(CC1CCCC(CCC5CCCCC5)C1)CC4CCC23

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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: Triterpenoids

NP Classifier Class: Cycloartane triterpenoids

NP-Likeness score: 1.922

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Chemical structure download