Summary

IMPPAT Phytochemical identifier: IMPHY010204

Phytochemical name: Isoallorottlerin

Synonymous chemical names:
isoallorottlerin

Chemical structure information

SMILES:
O=C1CC(Oc2c1c(O)c1c(c2Cc2c(O)c(C)c(c(c2O)C(=O)C)O)OC(C=C1)(C)C)c1ccccc1

InChI:
InChI=1S/C30H28O8/c1-14-24(33)18(27(36)22(15(2)31)25(14)34)12-19-28-17(10-11-30(3,4)38-28)26(35)23-20(32)13-21(37-29(19)23)16-8-6-5-7-9-16/h5-11,21,33-36H,12-13H2,1-4H3

InChIKey:
AKTBFFHJRRKAMX-UHFFFAOYSA-N

DeepSMILES:
O=CCCOcc6cO)ccc6CccO)cC)ccc6O))C=O)C)))O)))))))OCC=C6))C)C)))))))))cccccc6

Functional groups:
cC(C)=O, cC=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1cc1c(c2Cc2ccccc2)OCC=C1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CC1CCCOC1C2CC1CCCCC1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CC1CCCCC1C2CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.11

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Chemical structure download