Summary

IMPPAT Phytochemical identifier: IMPHY002272

Phytochemical name: Pendulinine

Synonymous chemical names:
pendulinine

External chemical identifiers:
CID:101422869

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Chemical structure information

SMILES:
COc1cc2CCN(C3c2c2c1Oc1c(O2)c(O)cc2c1[C@H](Cc1ccc(c(c1)Oc1ccc(C3)cc1)O)N(CC2)C)C

InChI:
InChI=1S/C35H34N2O6/c1-36-13-11-22-18-29(40-3)33-35-31(22)24(36)14-19-4-7-23(8-5-19)41-28-16-20(6-9-26(28)38)15-25-30-21(10-12-37(25)2)17-27(39)32(42-35)34(30)43-33/h4-9,16-18,24-25,38-39H,10-15H2,1-3H3/t24?,25-/m0/s1

InChIKey:
SAOOVIWEVMRLNC-BBMPLOMVSA-N

DeepSMILES:
COcccCCNCc6cc%10OccO6)cO)ccc6[C@H]Ccccccc6)OccccC%24)cc6))))))))O))))))NCC6))C))))))))))))))C

Functional groups:
CN(C)C, cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3ccc4c(c31)Oc1ccc3c(c1O4)C(C2)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCC4OC5C(CCC6CCNC(C2)C65)OC4C31

Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCC5CC6C(CCC7CCCC(CC(C1)C2)C76)CC5C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.759

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Chemical structure download