Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006349

Phytochemical name: Quinoside A

Synonymous chemical names:
quinoside a

External chemical identifiers:
CID:CID_15625674

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Chemical structure information

SMILES:
OCC1OC(OCC2(C)C(CCC3(C2CCC2(C3CC=C3C2(C)CCC2(C3CC(CC2)(C)C)C(=O)OC2OCC(C(C2O)OC2OC(CO)C(C(C2O)O)O)O)C)C)OC2OC(CO)C(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C53H86O23/c1-48(2)13-15-53(47(68)76-44-41(67)42(25(57)21-69-44)75-46-40(66)37(63)34(60)28(20-56)73-46)16-14-51(5)23(24(53)17-48)7-8-30-49(3)11-10-31(74-45-39(65)36(62)33(59)27(19-55)72-45)50(4,29(49)9-12-52(30,51)6)22-70-43-38(64)35(61)32(58)26(18-54)71-43/h7,24-46,54-67H,8-22H2,1-6H3

InChIKey:
UCOFFSFKNNIOHI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC)CCCCC6CCCC6CC=CC6C)CCCC6CCCC6))C)C))))C=O)OCOCCCC6O))OCOCCO))CCC6O))O))O)))))))O)))))))))))))))C)))))C))))OCOCCO))CCC6O))O))O))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1=CCC3C(CCC4C(COC5CCCCO5)C(OC5CCCCO5)CCC43)C1CC2

Scaffold Graph/Node level:
OC(OC1CC(OC2CCCCO2)CCO1)C12CCCCC1C1CCC3C4CCC(OC5CCCCO5)C(COC5CCCCO5)C4CCC3C1CC2

Scaffold Graph level:
CC(CC1CCCC(CC2CCCCC2)C1)C12CCCCC1C1CCC3C4CCC(CC5CCCCC5)C(CCC5CCCCC5)C4CCC3C1CC2

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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: 2.045

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Chemical structure download