Summary

IMPPAT Phytochemical identifier: IMPHY014136

Phytochemical name: Heliotridine, 7,9-ditiglate

Synonymous chemical names:
asperumine

External chemical identifiers:
CID:6443107

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Chemical structure information

SMILES:
C/C=C(/C(=O)OCC1=CCN2[C@H]1[C@H](CC2)OC(=O)/C(=C/C)/C)C

InChI:
InChI=1S/C18H25NO4/c1-5-12(3)17(20)22-11-14-7-9-19-10-8-15(16(14)19)23-18(21)13(4)6-2/h5-7,15-16H,8-11H2,1-4H3/b12-5+,13-6+/t15-,16+/m0/s1

InChIKey:
HMXNAWUWVBSLJC-ALOUTBNOSA-N

DeepSMILES:
C/C=C/C=O)OCC=CCN[C@H]5[C@H]CC5))OC=O)/C=C/C))/C)))))))))))))C

Functional groups:
C/C=C(C)C(=O)OC, CC=C(C)C, CN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCN2C1

Scaffold Graph/Node level:
C1CC2CCCN2C1

Scaffold Graph level:
C1CC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2

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Chemical structure download