Summary

IMPPAT Phytochemical identifier: IMPHY008334

Phytochemical name: Mulberranol

Synonymous chemical names:
mulberranol

External chemical identifiers:
CID:71438979, ChEMBL:CHEMBL4592493, ChEBI:175532

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Chemical structure information

SMILES:
CC(=CCc1c(oc2c(c1=O)c(O)c1c(c2)OC(C1)C(O)(C)C)c1ccc(cc1O)O)C

InChI:
InChI=1S/C25H26O7/c1-12(2)5-7-15-22(28)21-19(32-24(15)14-8-6-13(26)9-17(14)27)11-18-16(23(21)29)10-20(31-18)25(3,4)30/h5-6,8-9,11,20,26-27,29-30H,7,10H2,1-4H3

InChIKey:
FMKONXHUEWRDEL-UHFFFAOYSA-N

DeepSMILES:
CC=CCccoccc6=O))cO)ccc6)OCC5)CO)C)C))))))))))cccccc6O)))O)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2cc3c(cc12)CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavones

NP-Likeness score: 2.611

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Chemical structure download