Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID000152

Phytochemical name: Flavanomarein

Synonymous chemical names:
flavanomarein

External chemical identifiers:
CID:CID_101781, ChEMBL:CHEMBL1405715, ZINC:ZINC000013827634, SureChEMBL:SCHEMBL2490125, MolPort-006-111-920

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2O)O[C@@H](CC3=O)c2ccc(c(c2)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H22O11/c22-7-15-16(26)18(28)19(29)21(32-15)31-13-4-2-9-11(24)6-14(30-20(9)17(13)27)8-1-3-10(23)12(25)5-8/h1-5,14-16,18-19,21-23,25-29H,6-7H2/t14-,15+,16+,18-,19+,21+/m0/s1

InChIKey:
DGGOLFCPSUVVHX-RTHJTPBESA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6O))O[C@@H]CC6=O)))cccccc6)O))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O

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

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS084612, MSBNK-RIKEN_ReSpect-PS084611, MSBNK-RIKEN_ReSpect-PS084610, MSBNK-RIKEN_ReSpect-PS084609, MSBNK-RIKEN_ReSpect-PS084607, MSBNK-RIKEN_ReSpect-PS084608, MSBNK-RIKEN_ReSpect-PS084603, MSBNK-RIKEN_ReSpect-PS084602, MSBNK-RIKEN_ReSpect-PS084601, MSBNK-RIKEN-PR100798, MSBNK-RIKEN-PR100351, MSBNK-RIKEN_ReSpect-PS084604

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC(CC3CCCCC3)CCC12

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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: Flavanones

NP-Likeness score: 2.17

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Chemical structure download