Summary

IMPPAT Phytochemical identifier: IMPHY008535

Phytochemical name: Flemichin E

Synonymous chemical names:
flemichin e

External chemical identifiers:
CID:42608043

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Chemical structure information

SMILES:
CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1cc2CC(O)C(Oc2cc1O)(C)C)C

InChI:
InChI=1S/C30H34O7/c1-15(2)7-8-18-27-17(9-10-29(3,4)37-27)26(34)25-21(32)14-23(35-28(18)25)19-11-16-12-24(33)30(5,6)36-22(16)13-20(19)31/h7,9-11,13,23-24,31,33-34H,8,12,14H2,1-6H3

InChIKey:
KUXXTDJGIYMELO-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCCO)COc6cc%10O)))))C)C)))))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc3c(c2)CCCO3)Oc2cc3c(cc21)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCC3OCCCC3C2)OC2CC3OCCCC3CC12

Scaffold Graph level:
CC1CC(C2CCC3CCCCC3C2)CC2CC3CCCCC3CC12

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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: Flavanones

NP-Likeness score: 3.069

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Chemical structure download