Summary

IMPPAT Phytochemical identifier: IMPHY012782

Phytochemical name: Isocyclomulberrin

Synonymous chemical names:
isocyclomulberrin

External chemical identifiers:
CID:5316260, ChEMBL:CHEMBL485976

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Chemical structure information

SMILES:
CC(=CC1Oc2cc(O)ccc2-c2c1c(=O)c1c(o2)cc(c(c1O)CC=C(C)C)O)C

InChI:
InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-20-21(23(15)28)24(29)22-19(9-13(3)4)30-18-10-14(26)6-8-16(18)25(22)31-20/h5-6,8-11,19,26-28H,7H2,1-4H3

InChIKey:
PWHGUSAQRRPLSJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccO)ccc6-cc%10c=O)cco6)cccc6O))CC=CC)C)))))O)))))))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1ccccc1OC2

Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCCCC3OCC12

Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCC12

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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: Flavones

NP-Likeness score: 2.415

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Chemical structure download