Summary

IMPPAT Phytochemical identifier: IMPHY009672

Phytochemical name: Rohitukine

Synonymous chemical names:
rohitukine

External chemical identifiers:
CID:13422573, ChEMBL:CHEMBL1077604, ChEBI:156498, SureChEMBL:SCHEMBL23718142

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Chemical structure information

SMILES:
CN1CC[C@@H]([C@@H](C1)O)c1c(O)cc(c2c1oc(C)cc2=O)O

InChI:
InChI=1S/C16H19NO5/c1-8-5-10(18)15-12(20)6-11(19)14(16(15)22-8)9-3-4-17(2)7-13(9)21/h5-6,9,13,19-21H,3-4,7H2,1-2H3/t9-,13+/m0/s1

InChIKey:
MOCVYVBNJQIVOV-TVQRCGJNSA-N

DeepSMILES:
CNCC[C@@H][C@@H]C6)O))ccO)cccc6ocC)cc6=O)))))))O

Functional groups:
CN(C)C, CO, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccoc2c(C3CCNCC3)cccc12

Scaffold Graph/Node level:
OC1CCOC2C1CCCC2C1CCNCC1

Scaffold Graph level:
CC1CCCC2C1CCCC2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Piperidines

ClassyFire Subclass: Phenylpiperidines

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Chromanes

NP Classifier Class: Chromones

NP-Likeness score: 1.484

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Chemical structure download