Summary

IMPPAT Phytochemical identifier: IMPHY000350

Phytochemical name: Pelankine

Synonymous chemical names:
pelankine

External chemical identifiers:
CID:102079780

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Chemical structure information

SMILES:
C/C=C/1CN2CCC34C(C1CCC23N(C)c1c4cc2c(c1)c1c(o2)cc2c(c1)C13CCN4C(C1N2C)CC(C3C(=O)OC)C1(C4)OC1C)C(=O)OC

InChI:
InChI=1S/C42H48N4O6/c1-7-22-19-46-13-11-40-27-17-32-25(15-30(27)44(4)42(40,46)9-8-23(22)34(40)37(47)49-5)24-14-26-29(18-33(24)51-32)43(3)36-31-16-28-35(38(48)50-6)39(26,36)10-12-45(31)20-41(28)21(2)52-41/h7,14-15,17-18,21,23,28,31,34-36H,8-13,16,19-20H2,1-6H3/b22-7+

InChIKey:
GCALWROHTSRPCZ-QPJQQBGISA-N

DeepSMILES:
C/C=CCNCCCCC8CCC96NC)cc9cccc6)cco5)cccc6)CCCNCC6N9C)))CCC8C=O)OC))))CC6)OC3C))))))))))))))))))))))))))C=O)OC

Functional groups:
C/C=C(/C)C, CC1OC1(C)C, CN(C)C, COC(C)=O, cN(C)C, cN(C)C(C)(C)N(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CCC23Nc1cc2c(cc14)oc1cc3c(cc12)C12CCN4CC5(CO5)C(CC4C1N3)C2

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CC2C(CC14)OC1CC3NC4C5CC6CC4(CCN5CC64CO4)C3CC12

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CC2C(CC3CC5CC6C7CC8CC6(CCC7CC86CC6)C5CC32)CC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.761

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Chemical structure download