Summary

IMPPAT Phytochemical identifier: IMPHY004132

Phytochemical name: Frangulin A

Synonymous chemical names:
frangulin, frangulin a

External chemical identifiers:
CID:196979, ChEMBL:CHEMBL1172006, ChEBI:5167, ZINC:ZINC000004098673, FDASRS:HXU301W02A, SureChEMBL:SCHEMBL1426460

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Chemical structure information

SMILES:
O[C@H]1[C@@H](O[C@H]([C@@H]([C@H]1O)O)C)Oc1cc(O)c2c(c1)C(=O)c1c(C2=O)c(O)cc(c1)C

InChI:
InChI=1S/C21H20O9/c1-7-3-10-14(12(22)4-7)18(26)15-11(17(10)25)5-9(6-13(15)23)30-21-20(28)19(27)16(24)8(2)29-21/h3-6,8,16,19-24,27-28H,1-2H3/t8-,16-,19+,20+,21-/m0/s1

InChIKey:
DTTVUKLWJFJOHO-FUCRAMRQSA-N

DeepSMILES:
O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))OcccO)ccc6)C=O)ccC6=O))cO)ccc6)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1c2ccccc2C(=O)c2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C2CCCCC2C(O)C2CC(OC3CCCCO3)CCC12

Scaffold Graph level:
CC1C2CCCCC2C(C)C2CC(CC3CCCCC3)CCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Anthracenes

ClassyFire Subclass: Anthraquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Polycyclic aromatic polyketides

NP Classifier Class: Anthraquinones and anthrones

NP-Likeness score: 1.787

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Chemical structure download