Summary

IMPPAT Phytochemical identifier: IMPHY008041

Phytochemical name: Unii-J6aya4cofq

Synonymous chemical names:
hygrophylline

External chemical identifiers:
CID:90479014, FDASRS:J6AYA4COFQ

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Chemical structure information

SMILES:
C/C=C/1C(=O)O[C@@H]2CCN3[C@@H]2[C@H](CC3)COC(=O)[C@]([C@@H]([C@H]1O)C)(C)O

InChI:
InChI=1S/C18H27NO6/c1-4-12-15(20)10(2)18(3,23)17(22)24-9-11-5-7-19-8-6-13(14(11)19)25-16(12)21/h4,10-11,13-15,20,23H,5-9H2,1-3H3/b12-4-/t10-,11-,13-,14-,15-,18-/m1/s1

InChIKey:
FAFYHPIEFKLDSP-BBHGGYQYSA-N

DeepSMILES:
C/C=CC=O)O[C@@H]CCN[C@@H]5[C@H]CC5))COC=O)[C@][C@@H][C@H]%15O))C))C)O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCC(=O)OCC2CCN3CCC(OC1=O)C23

Scaffold Graph/Node level:
CC1CCCC(O)OCC2CCN3CCC(OC1O)C23

Scaffold Graph level:
CC1CCCC(C)C(C)CC2CCC3CCC(CC1)C32

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Macrolides and analogues

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Pyrrolizidine alkaloids

NP-Likeness score: 2.471

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Chemical structure download