Summary

IMPPAT Phytochemical identifier: IMPHY008551

Phytochemical name: Flemichin A

Synonymous chemical names:
flemichin a

External chemical identifiers:
CID:42608042

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Chemical structure information

SMILES:
CC(=CCCC1(C)C=Cc2c(O1)cc(c1c2OC(CC1=O)c1cc2C=CC(Oc2cc1O)(C)C)O)C

InChI:
InChI=1S/C30H32O6/c1-17(2)7-6-10-30(5)12-9-19-26(36-30)16-23(33)27-22(32)15-25(34-28(19)27)20-13-18-8-11-29(3,4)35-24(18)14-21(20)31/h7-9,11-14,16,25,31,33H,6,10,15H2,1-5H3

InChIKey:
KKHKTWUGRNQGDU-UHFFFAOYSA-N

DeepSMILES:
CC=CCCCC)C=CccO6)cccc6OCCC6=O)))cccC=CCOc6cc%10O)))))C)C)))))))))))O)))))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc3c(c2)C=CCO3)Oc2c1ccc1c2C=CCO1

Scaffold Graph/Node level:
OC1CC(C2CCC3OCCCC3C2)OC2C1CCC1OCCCC12

Scaffold Graph level:
CC1CC(C2CCC3CCCCC3C2)CC2C1CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Pyranoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 3.145

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Chemical structure download