Summary

IMPPAT Phytochemical identifier: IMPHY008997

Phytochemical name: Phaseoluside A

Synonymous chemical names:
phaseoluside a

External chemical identifiers:
CID:131752669

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Chemical structure information

SMILES:
OCC1OC(OC2CCC3(C(C2(C)CO)CCC2(C3CC=C3C2(C)CCC2(C3CC(C)(C)CC2O)C)C)C)C(C(C1OC1OC(CO)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)O)O)O

InChI:
InChI=1S/C48H80O18/c1-43(2)16-23-22-8-9-28-45(4)12-11-30(46(5,21-52)27(45)10-13-48(28,7)47(22,6)15-14-44(23,3)29(53)17-43)64-42-37(60)39(66-41-36(59)34(57)32(55)25(19-50)62-41)38(26(20-51)63-42)65-40-35(58)33(56)31(54)24(18-49)61-40/h8,23-42,49-60H,9-21H2,1-7H3

InChIKey:
ZKTQSWBSOLFYDL-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCCCCC6C)CO)))CCCC6CC=CC6C)CCCC6CCC)C)CC6O))))))C)))))))))C)))))C))))))CCC6OCOCCO))CCC6O))O))O)))))))OCOCCO))CCC6O))O))O)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C3CCCCC3CCC2C2CCC3CC(OC4CC(OC5CCCCO5)C(OC5CCCCO5)CO4)CCC3C2C1

Scaffold Graph/Node level:
C1CCC(OC2COC(OC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2OC2CCCCO2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(CC3CCC4C(CCC5C4CCC4C6CCCCC6CCC45)C3)CC2CC2CCCCC2)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: 2.13

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Chemical structure download