Summary

IMPPAT Phytochemical identifier: IMPHY000922

Phytochemical name: Diffutin

Synonymous chemical names:
diffutin

External chemical identifiers:
CID:442352, ChEBI:4536, SureChEMBL:SCHEMBL4740038

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(O)cc3c2CC[C@H](O3)c2ccc(c(c2)OC)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C23H28O10/c1-29-15-5-3-11(7-18(15)30-2)14-6-4-13-16(31-14)8-12(25)9-17(13)32-23-22(28)21(27)20(26)19(10-24)33-23/h3,5,7-9,14,19-28H,4,6,10H2,1-2H3/t14-,19+,20+,21-,22+,23+/m0/s1

InChIKey:
ZNWIOJJMPZWSQO-YRDUZITASA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccO)ccc6CC[C@H]O6)cccccc6)OC)))OC))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCc3c(OC4CCCCO4)cccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCC3C(OC4CCCCO4)CCCC3O2)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CC(C4CCCCC4)CCC23)CC1

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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: Flavans

NP-Likeness score: 1.863

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Chemical structure download