Summary

IMPPAT Phytochemical identifier: IMPHY005224

Phytochemical name: Tetraacetylbrazilin

Synonymous chemical names:
tetraacetylbrazilin

External chemical identifiers:
CID:192761

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Chemical structure information

SMILES:
CC(=O)Oc1ccc2c(c1)OCC1(C2c2cc(OC(=O)C)c(cc2C1)OC(=O)C)OC(=O)C

InChI:
InChI=1S/C24H22O9/c1-12(25)30-17-5-6-18-20(8-17)29-11-24(33-15(4)28)10-16-7-21(31-13(2)26)22(32-14(3)27)9-19(16)23(18)24/h5-9,23H,10-11H2,1-4H3

InChIKey:
QTWIUPRYNALMAA-UHFFFAOYSA-N

DeepSMILES:
CC=O)Occcccc6)OCCC6cccOC=O)C)))ccc6C9)))OC=O)C))))))))OC=O)C

Functional groups:
COC(C)=O, cOC, cOC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1COc3ccccc3C21

Scaffold Graph/Node level:
C1CCC2C(C1)CC1COC3CCCCC3C12

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.302

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Chemical structure download