Summary

IMPPAT Phytochemical identifier: IMPHY004872

Phytochemical name: Isobutrin

Synonymous chemical names:
isobutrin

External chemical identifiers:
CID:5281256, ChEBI:5989, ZINC:ZINC000008221280

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(c(c2)O)C(=O)/C=C/c2ccc(c(c2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C27H32O15/c28-9-18-20(33)22(35)24(37)26(41-18)39-12-3-4-13(16(32)8-12)14(30)5-1-11-2-6-15(31)17(7-11)40-27-25(38)23(36)21(34)19(10-29)42-27/h1-8,18-29,31-38H,9-10H2/b5-1+/t18-,19-,20-,21-,22+,23+,24-,25-,26-,27-/m1/s1

InChIKey:
XOTWNDIAAITUKR-KUUXHJTOSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O))C=O)/C=C/cccccc6)O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C/C(c)=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1cccc(OC2CCCCO2)c1)c1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCC1CCCC(OC2CCCCO2)C1)C1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCCC2)C1)C1CCC(CC2CCCCC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 1.226

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Chemical structure download