Summary

IMPPAT Phytochemical identifier: IMPHY014276

Phytochemical name: Andrographidine E

Synonymous chemical names:
andrographidine e

External chemical identifiers:
CID:13963769

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Chemical structure information

SMILES:
OCC1OC(Oc2cc(OC)c(c3c2c(=O)cc(o3)c2ccccc2OC)OC)C(C(C1O)O)O

InChI:
InChI=1S/C24H26O11/c1-30-13-7-5-4-6-11(13)14-8-12(26)18-15(9-16(31-2)22(32-3)23(18)33-14)34-24-21(29)20(28)19(27)17(10-25)35-24/h4-9,17,19-21,24-25,27-29H,10H2,1-3H3

InChIKey:
KJWPVIVMWLREST-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccOC))ccc6c=O)cco6)cccccc6OC)))))))))))))OC)))))))CCC6O))O))O

Functional groups:
CO, c=O, cOC, cOC(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: 1.615

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Chemical structure download