Summary

IMPPAT Phytochemical identifier: IMPHY008552

Phytochemical name: Flemichin C

Synonymous chemical names:
flemichin c

External chemical identifiers:
CID:71438600

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Chemical structure information

SMILES:
CC(=CCc1c2OC(CC(=O)c2c(c2c1OC(C)(C)C=C2)O)c1cc(C(C=C(C)C)O)c(cc1O)O)C

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

InChIKey:
WAFOBHJWPZUUKH-UHFFFAOYSA-N

DeepSMILES:
CC=CCccOCCC=O)c6ccc%10OCC)C)C=C6))))))O)))))cccCC=CC)C)))O))ccc6O)))O)))))))))))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(c2ccccc2)Oc2cc3c(cc21)C=CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)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: 2.912

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Chemical structure download