Summary

IMPPAT Phytochemical identifier: IMPHY001910

Phytochemical name: Cyclomulberrin

Synonymous chemical names:
cyclomulberrin

External chemical identifiers:
CID:11742872, ChEMBL:CHEMBL4168522, ChEBI:132869, MolPort-039-338-701

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Chemical structure information

SMILES:
CC(=CCc1c(O)cc(c2c1oc1-c3ccc(cc3OC(c1c2=O)C=C(C)C)O)O)C

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

InChIKey:
SYFDWXWLRGHYAJ-UHFFFAOYSA-N

DeepSMILES:
CC=CCccO)cccc6oc-cccccc6OCc%10c%14=O)))C=CC)C)))))))O)))))))))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: 2.451

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Chemical structure download