Summary

IMPPAT Phytochemical identifier: IMPHY013415

Phytochemical name: Alternanthin

Synonymous chemical names:
alternanthin

External chemical identifiers:
CID:44258156

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Chemical structure information

SMILES:
COc1cc(ccc1O)c1cc(=O)c2c(o1)cc(c(c2O)[C@@H]1CC(O)[C@@H]([C@H](O1)C)O)O

InChI:
InChI=1S/C22H22O9/c1-9-21(27)14(26)8-17(30-9)19-13(25)7-18-20(22(19)28)12(24)6-15(31-18)10-3-4-11(23)16(5-10)29-2/h3-7,9,14,17,21,23,25-28H,8H2,1-2H3/t9-,14?,17+,21-/m1/s1

InChIKey:
ZRNTZPKUNIPEAL-YHAWUTMOSA-N

DeepSMILES:
COcccccc6O))))ccc=O)cco6)cccc6O))[C@@H]CCO)[C@@H][C@H]O6)C))O))))))O

Functional groups:
CO, COC, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCC(C3CCCCO3)CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCC(C3CCCCC3)CC12

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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: 2.028

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Chemical structure download