Summary

IMPPAT Phytochemical identifier: IMPHY010621

Phytochemical name: Anisofolin C

Synonymous chemical names:
anisofolin c

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]1OC(=O)/C=C/c1ccc(cc1)O)O)O)/C=C/c1ccc(cc1)O

InChI:
InChI=1S/C39H32O14/c40-24-9-1-21(2-10-24)5-15-33(45)49-20-32-38(53-34(46)16-6-22-3-11-25(41)12-4-22)36(47)37(48)39(52-32)50-27-17-28(43)35-29(44)19-30(51-31(35)18-27)23-7-13-26(42)14-8-23/h1-19,32,36-43,47-48H,20H2/b15-5+,16-6+/t32-,36-,37-,38-,39-/m1/s1

InChIKey:
DMAQFLQMQDZICP-AFINLADWSA-N

DeepSMILES:
O=COC[C@H]O[C@@H]OcccO)ccc6)occc6=O)))cccccc6))O)))))))))))))[C@@H][C@H][C@@H]6OC=O)/C=C/cccccc6))O))))))))))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)OCC1OC(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)CCC1OC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1OC(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)CCC1OC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CC(CC2CCC3C(C)CC(C4CCCCC4)CC3C2)CCC1CC(C)CCC1CCCCC1

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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: 1.374

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Chemical structure download