Summary

IMPPAT Phytochemical identifier: IMPHY006183

Phytochemical name: Echinacin

Synonymous chemical names:
echinacin, terniflorin

External chemical identifiers:
CID:6439941, ChEMBL:CHEMBL3597472, ZINC:ZINC000059731794, FDASRS:J64J7O64HY

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Chemical structure information

SMILES:
O=C(OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C30H26O12/c31-17-6-1-15(2-7-17)3-10-25(35)39-14-24-27(36)28(37)29(38)30(42-24)40-19-11-20(33)26-21(34)13-22(41-23(26)12-19)16-4-8-18(32)9-5-16/h1-13,24,27-33,36-38H,14H2/b10-3+/t24-,27-,28+,29-,30-/m1/s1

InChIKey:
WPQRDUGBKUNFJW-ZZSHFKPLSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O)))))))/C=C/cccccc6))O

Functional groups:
CO, c/C=C/C(=O)OC, c=O, cO, cO[C@@H](C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCCC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCCC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCCC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)C1

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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: Flavones

NP-Likeness score: 1.535

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Chemical structure download