Summary

IMPPAT Phytochemical identifier: IMPHY010619

Phytochemical name: Anisofolin B

Synonymous chemical names:
anisofolin b

Chemical structure information

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

InChI:
InChI=1S/C51H44O20/c1-27(52)62-36-15-7-33(8-16-36)11-21-45(59)61-26-44-48(66-31(5)56)49(67-32(6)57)50(71-46(60)22-12-34-9-17-37(18-10-34)63-28(2)53)51(70-44)68-39-23-42(65-30(4)55)47-40(58)25-41(69-43(47)24-39)35-13-19-38(20-14-35)64-29(3)54/h7-25,44,48-51H,26H2,1-6H3/b21-11+,22-12+/t44-,48-,49+,50-,51-/m1/s1

InChIKey:
FGWKTFKOIQMPOK-ANSFNZFPSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCC1CCC(OC(=O)C=Cc2ccccc2)C(Oc2ccc3c(=O)cc(-c4ccccc4)oc3c2)O1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCC1CCC(OC(O)CCC2CCCCC2)C(OC2CCC3C(O)CC(C4CCCCC4)OC3C2)O1

Scaffold Graph level:
CC(CCC1CCCCC1)CCC1CCC(CC(C)CCC2CCCCC2)C(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: 0.921

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Chemical structure download