Summary

IMPPAT Phytochemical identifier: IMPHY000474

Phytochemical name: Andrographidine F

Synonymous chemical names:
andrographidine f

Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccc(c(c2OC)OC)O)OC)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C25H28O13/c1-32-15-8-14(37-25-20(31)19(30)18(29)16(9-26)38-25)17-12(28)7-13(36-24(17)23(15)35-4)10-5-6-11(27)22(34-3)21(10)33-2/h5-8,16,18-20,25-27,29-31H,9H2,1-4H3/t16-,18-,19+,20-,25-/m1/s1

InChIKey:
DOOHDGFTLGCFTC-HULAXLKRSA-N

DeepSMILES:
OC[C@H]O[C@@H]OcccOC))ccc6c=O)cco6)cccccc6OC)))OC)))O))))))))))OC)))))))[C@@H][C@H][C@@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cccc(OC3CCCCO3)c12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCC(OC3CCCCO3)C12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCC(CC3CCCCC3)C12

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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: 1.894

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Chemical structure download