Summary

IMPPAT Phytochemical identifier: IMPHY000362

Phytochemical name: Brainic acid

Synonymous chemical names:
brainic acid

External chemical identifiers:
CID:10436502, ZINC:ZINC000137310554

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Chemical structure information

SMILES:
OC(=O)/C=C/c1ccc(c2c1[C@@H](C(=O)O[C@@H]1CC(=C[C@H]([C@H]1O)O)C(=O)O)[C@H](O2)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C25H22O12/c26-13-4-2-11(7-15(13)28)22-20(19-10(3-6-18(30)31)1-5-14(27)23(19)37-22)25(35)36-17-9-12(24(33)34)8-16(29)21(17)32/h1-8,16-17,20-22,26-29,32H,9H2,(H,30,31)(H,33,34)/b6-3+/t16-,17-,20-,21-,22-/m1/s1

InChIKey:
IJAGKEKOJGWANE-KCBWXHRDSA-N

DeepSMILES:
OC=O)/C=C/cccccc6[C@@H]C=O)O[C@@H]CC=C[C@H][C@H]6O))O)))C=O)O)))))))[C@H]O5)cccccc6)O))O)))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CC=CCC1)C1c2ccccc2OC1c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCCCC1)C1C2CCCCC2OC1C1CCCCC1

Scaffold Graph level:
CC(CC1CCCCC1)C1C2CCCCC2CC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.781

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Chemical structure download