Summary

IMPPAT Phytochemical identifier: IMPHY004967

Phytochemical name: Cimiracemate B

Synonymous chemical names:
cimiracemate b

External chemical identifiers:
CID:5315876, ZINC:ZINC000013396840, FDASRS:2SU4LF1JGS

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OCC(=O)Cc2ccc(c(c2)O)O)ccc1O

InChI:
InChI=1S/C19H18O7/c1-25-18-10-12(2-6-16(18)22)4-7-19(24)26-11-14(20)8-13-3-5-15(21)17(23)9-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+

InChIKey:
AOAGZRJZUKYLHH-QPJJXVBHSA-N

DeepSMILES:
COccc/C=C/C=O)OCC=O)Ccccccc6)O))O))))))))))))ccc6O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(COC(=O)C=Cc1ccccc1)Cc1ccccc1

Scaffold Graph/Node level:
OC(COC(O)CCC1CCCCC1)CC1CCCCC1

Scaffold Graph level:
CC(CCC(C)CC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.726

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Chemical structure download