Summary

IMPPAT Phytochemical identifier: IMPHY005235

Phytochemical name: Cedrin

Synonymous chemical names:
cedrin

External chemical identifiers:
CID:21721881, ZINC:ZINC000014437964, MolPort-039-141-839

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Chemical structure information

SMILES:
O[C@@H]1[C@H](Oc2c(C1=O)c(O)c(c(c2)O)C)c1cc(O)c(c(c1)O)O

InChI:
InChI=1S/C16H14O8/c1-5-7(17)4-10-11(12(5)20)14(22)15(23)16(24-10)6-2-8(18)13(21)9(19)3-6/h2-4,15-21,23H,1H3/t15-,16+/m0/s1

InChIKey:
NZRLODDQFPZTPM-JKSUJKDBSA-N

DeepSMILES:
O[C@@H][C@H]OccC6=O))cO)ccc6)O))C))))))cccO)ccc6)O))O

Functional groups:
CO, cC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.248

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Chemical structure download