Summary

IMPPAT Phytochemical identifier: IMPHY006681

Phytochemical name: (1R,2R,4R,8S)-4-methoxy-14-oxa-7-azatetracyclo[6.6.1.01,11.02,7]pentadeca-9,11-dien-13-one

Synonymous chemical names:
4-methoxy securinine

External chemical identifiers:
CID:71751660, ZINC:ZINC000103591916

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Chemical structure information

SMILES:
CO[C@@H]1CCN2[C@H](C1)[C@@]13OC(=O)C=C3C=C[C@@H]2C1

InChI:
InChI=1S/C14H17NO3/c1-17-11-4-5-15-10-3-2-9-6-13(16)18-14(9,8-10)12(15)7-11/h2-3,6,10-12H,4-5,7-8H2,1H3/t10-,11-,12-,14-/m1/s1

InChIKey:
YKLWRYOORWTCQQ-HKUMRIAESA-N

DeepSMILES:
CO[C@@H]CCN[C@H]C6)[C@]OC=O)C=C5C=C[C@@H]%10C9

Functional groups:
CC=CC1=CC(=O)OC1, CN(C)C, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C=CC3CC2(O1)C1CCCCN31

Scaffold Graph/Node level:
OC1CC2CCC3CC2(O1)C1CCCCN31

Scaffold Graph level:
CC1CC2CCC3CC2(C1)C1CCCCC31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 3.056

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Chemical structure download