Summary

IMPPAT Phytochemical identifier: IMPHY008927

Phytochemical name: Zeylanine

Synonymous chemical names:
zeylanine

External chemical identifiers:
CID:133564711

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1CCC2=CC(c3c(/C=C/1C)occ3C)OC2=O

InChI:
InChI=1S/C17H18O5/c1-9-6-14-16(10(2)8-20-14)15-7-12(17(19)22-15)4-5-13(9)21-11(3)18/h6-8,13,15H,4-5H2,1-3H3/b9-6+/t13-,15?/m1/s1

InChIKey:
POZFTWCDGVFNCC-GEUXTTIZSA-N

DeepSMILES:
CC=O)O[C@@H]CCC=CCcc/C=C/%10C)))occ5C))))))OC5=O

Functional groups:
CC(=O)OC, CC1=CCOC1=O, c/C=C(C)C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2C=C1CCCC=Cc1occc12

Scaffold Graph/Node level:
OC1OC2CC1CCCCCC1OCCC12

Scaffold Graph level:
CC1CC2CC1CCCCCC1CCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Dihydrofurans

ClassyFire Subclass: Furanones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Germacrane sesquiterpenoids

NP-Likeness score: 2.347

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Chemical structure download