Summary

IMPPAT Phytochemical identifier: IMPHY014118

Phytochemical name: 7-Angelylheliotridine

Synonymous chemical names:
7-angelylheliotridine

External chemical identifiers:
CID:6432671

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Chemical structure information

SMILES:
C/C(=CC)/C(=O)O[C@H]1CCN2C1C(=CC2)CO

InChI:
InChI=1S/C13H19NO3/c1-3-9(2)13(16)17-11-5-7-14-6-4-10(8-15)12(11)14/h3-4,11-12,15H,5-8H2,1-2H3/b9-3+/t11-,12?/m0/s1

InChIKey:
TYGYPIIOOQNWBU-SPVDEYDNSA-N

DeepSMILES:
C/C=CC))/C=O)O[C@H]CCNC5C=CC5))CO

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

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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: 2.754

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Chemical structure download