Summary

IMPPAT Phytochemical identifier: IMPHY011840

Phytochemical name: Bebeerine

Synonymous chemical names:
bebeerine, pelosine

External chemical identifiers:
CID:12300019, ChEBI:11, FDASRS:01MDR0WU2J, SureChEMBL:SCHEMBL158943

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Chemical structure information

SMILES:
COc1cc2CCN([C@@H]3c2cc1Oc1cc(ccc1O)C[C@@H]1N(C)CCc2c1c(Oc1ccc(C3)cc1)c(c(c2)OC)O)C

InChI:
InChI=1S/C36H38N2O6/c1-37-13-11-23-18-31(41-3)32-20-26(23)27(37)15-21-5-8-25(9-6-21)43-36-34-24(19-33(42-4)35(36)40)12-14-38(2)28(34)16-22-7-10-29(39)30(17-22)44-32/h5-10,17-20,27-28,39-40H,11-16H2,1-4H3/t27-,28-/m0/s1

InChIKey:
NGZXDRGWBULKFA-NSOVKSMOSA-N

DeepSMILES:
COcccCCN[C@@H]c6cc%10Occcccc6O))))C[C@@H]NC)CCcc6cOccccC%22)cc6)))))))ccc6)OC)))O))))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc3c(c1)C(Cc1ccc(cc1)Oc1cccc4c1C(C2)NCC4)NCC3

Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC3CCNC(CC4CCC(CC4)OC4CCCC5CCNC(C2)C54)C3C1

Scaffold Graph level:
C1CC2CC(C1)CC1CCCC3CCCC(CC4CCC(CC4)CC4CCCC5CCC(C2)CC54)C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Ethers

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.903

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Chemical structure download