Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID009116

Phytochemical name: Loquatifolin A

Synonymous chemical names:
loquatifolin a, Loquatifolin A

External chemical identifiers:
CID:CID_131751016, ChEBI:CHEBI:172837

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Chemical structure information

SMILES:
C=CC(OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)OC1OC(C)C(C(C1O)O)OC1OC(C)C(C(C1O)O)O)(CC/C=C(/CCC=C(C)C)\C)C

InChI:
InChI=1S/C39H66O18/c1-9-39(8,15-11-14-18(4)13-10-12-17(2)3)57-38-32(49)28(45)34(22(54-38)16-50-35-29(46)25(42)23(40)19(5)51-35)56-37-31(48)27(44)33(21(7)53-37)55-36-30(47)26(43)24(41)20(6)52-36/h9,12,14,19-38,40-49H,1,10-11,13,15-16H2,2-8H3/b18-14+

InChIKey:
OJGRBKZBRBHZGE-NBVRZTHBSA-N

DeepSMILES:
C=CCOCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))OCOCC)CCC6O))O))OCOCC)CCC6O))O))O))))))))))))))))CC/C=C/CCC=CC)C)))))\C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1

Scaffold Graph/Node level:
C1CCC(OCC2OCCCC2OC2CCC(OC3CCCCO3)CO2)OC1

Scaffold Graph level:
C1CCC(CCC2CCCCC2CC2CCC(CC3CCCCC3)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Farnesane sesquiterpenoids

NP-Likeness score: 1.786

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Chemical structure download