Summary

IMPPAT Phytochemical identifier: IMPHY014681

Phytochemical name: Heteroclitin E

Synonymous chemical names:
heteroclitin e

External chemical identifiers:
CID:138112747

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Chemical structure information

SMILES:
CC=C(C(=O)OC1C(C)C(C)C(O)C2=CC(=C(C(=O)[C@@]32c2c1cc1OCOc1c2OC3)OC)OC)C

InChI:
InChI=1S/C27H30O9/c1-7-12(2)26(30)36-21-14(4)13(3)20(28)16-9-17(31-5)23(32-6)25(29)27(16)10-33-24-19(27)15(21)8-18-22(24)35-11-34-18/h7-9,13-14,20-21,28H,10-11H2,1-6H3/t13?,14?,20?,21?,27-/m0/s1

InChIKey:
XUIUDMCZUMRZDC-QUZFBWKNSA-N

DeepSMILES:
CC=CC=O)OCCC)CC)CO)C=CC=CC=O)[C@]6cc%12ccOCOc5c9OC%12)))))))))))))OC)))OC)))))))))))C

Functional groups:
CC=C(C)C(=O)OC, CO, COC1=C(OC)C(=O)CC(C)=C1, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC=C2CCCCc3cc4c(c5c3C12CO5)OCO4

Scaffold Graph/Node level:
OC1CCCC2CCCCC3CC4OCOC4C4OCC12C34

Scaffold Graph level:
CC1CCCC2CCCCC3CC4CCCC4C4CCC12C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Tannins

ClassyFire Subclass: Hydrolyzable tannins

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 2.905

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Chemical structure download