Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID003673

Phytochemical name: Isotussilagine

Synonymous chemical names:
tussilagine, iso, Isotussilagine, isotussilagine

External chemical identifiers:
CID:CID_149801, FDASRS:1H26FL57DF

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Chemical structure information

SMILES:
COC(=O)[C@H]1[C@@H]2CCCN2C[C@]1(C)O

InChI:
InChI=1S/C10H17NO3/c1-10(13)6-11-5-3-4-7(11)8(10)9(12)14-2/h7-8,13H,3-6H2,1-2H3/t7-,8+,10-/m0/s1

InChIKey:
LADVYSUMGRTFSZ-XKSSXDPKSA-N

DeepSMILES:
COC=O)[C@H][C@@H]CCCN5C[C@]8C)O

Functional groups:
COC(C)=O, CN(C)C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Pyrrolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 1.454

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Chemical structure download