Summary

IMPPAT Phytochemical identifier: IMPHY002802

Phytochemical name: Neosakuranin

Synonymous chemical names:
neosakuranin, neosakuranin (2,4'-dihydroxy-4-methoxy-6-glucosidoxy chalcone)

External chemical identifiers:
CID:14524443, ChEBI:173296

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(OC)cc(c2C(=O)/C=C/c2ccc(cc2)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C22H24O10/c1-30-13-8-15(26)18(14(25)7-4-11-2-5-12(24)6-3-11)16(9-13)31-22-21(29)20(28)19(27)17(10-23)32-22/h2-9,17,19-24,26-29H,10H2,1H3/b7-4+

InChIKey:
MNYVBVCMMNPLJI-QPJJXVBHSA-N

DeepSMILES:
OCCOCOcccOC))ccc6C=O)/C=C/cccccc6))O)))))))))O)))))))CCC6O))O))O

Functional groups:
CO, c/C=C/C(c)=O, cO, cOC, cOC(C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1OC1CCCCO1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1OC1CCCCO1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.59

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Chemical structure download