Summary

IMPPAT Phytochemical identifier: IMPHY010727

Phytochemical name: Nodiflorin A

Synonymous chemical names:
nodifloridin a, nodiflorin a

Chemical structure information

SMILES:
COc1cc(C(=O)/C=C/C=C/C=CC(=O)O)c(c(c1)C(CC/C=C/C(=O)O)C)O

InChI:
InChI=1S/C22H24O7/c1-15(9-7-8-12-21(26)27)17-13-16(29-2)14-18(22(17)28)19(23)10-5-3-4-6-11-20(24)25/h3-6,8,10-15,28H,7,9H2,1-2H3,(H,24,25)(H,26,27)/b4-3+,10-5+,11-6-,12-8+

InChIKey:
AHRYTOIRSZZUSM-VYRIXLJASA-N

DeepSMILES:
COcccC=O)/C=C/C=C/C=CC=O)O)))))))))ccc6)CCC/C=C/C=O)O))))))C)))O

Functional groups:
C/C=C/C(=O)O, cC(=O)/C=C/C=C/C=CC(=O)O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Methoxyphenols

NP Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 1.217

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Chemical structure download