Summary

IMPPAT Phytochemical identifier: IMPHY000357

Phytochemical name: Rumberine

Synonymous chemical names:
rumberine

External chemical identifiers:
CID:102094751, ZINC:ZINC000238768965

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Chemical structure information

SMILES:
COC(=O)C1=CO[C@H]([C@H]2[C@@H]1C[C@@H]1N(C2)CC[C@]21C(=O)Nc1c2cc(O)cc1)C

InChI:
InChI=1S/C21H24N2O5/c1-11-14-9-23-6-5-21(16-7-12(24)3-4-17(16)22-20(21)26)18(23)8-13(14)15(10-28-11)19(25)27-2/h3-4,7,10-11,13-14,18,24H,5-6,8-9H2,1-2H3,(H,22,26)/t11-,13-,14-,18-,21-/m0/s1

InChIKey:
WDOSCDMZYXDQLB-NPJJOBTJSA-N

DeepSMILES:
COC=O)C=CO[C@H][C@H][C@@H]6C[C@@H]NC6)CC[C@@]5C=O)Ncc5ccO)cc6))))))))))))))))C

Functional groups:
CN(C)C, COC(=O)C(C)=COC, cNC(C)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1Nc2ccccc2C12CCN1CC3COC=CC3CC12

Scaffold Graph/Node level:
OC1NC2CCCCC2C12CCN1CC3COCCC3CC12

Scaffold Graph level:
CC1CC2CCCCC2C12CCC1CC3CCCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.038

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Chemical structure download