Summary

IMPPAT Phytochemical identifier: IMPHY008314

Phytochemical name: Heteroclitin F

Synonymous chemical names:
heteroclitin f

External chemical identifiers:
CID:44575996, ChEMBL:CHEMBL519496

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Chemical structure information

SMILES:
COC(=O)/C=C/1C[C@@H](C)[C@@H](C)[C@H](c2c3C1(COc3c1c(c2)OCO1)C(=O)C(=O)OC)OC(=O)/C(=CC)/C

InChI:
InChI=1S/C27H30O10/c1-7-13(2)25(30)37-21-15(4)14(3)8-16(9-19(28)32-5)27(24(29)26(31)33-6)11-34-23-20(27)17(21)10-18-22(23)36-12-35-18/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-,16-9+/t14-,15-,21-,27?/m1/s1

InChIKey:
WZHLOZOCPVZWTE-JFKIBXCKSA-N

DeepSMILES:
COC=O)/C=CC[C@@H]C)[C@@H]C)[C@H]ccC8COc5ccc9)OCO5))))))))C=O)C=O)OC)))))))OC=O)/C=CC))/C

Functional groups:
C/C=C(/C)C(=O)OC, COC(=O)/C=C(/C)C, COC(=O)C(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCCCc2cc3c(c4c2C1CO4)OCO3

Scaffold Graph/Node level:
CC1CCCCC2CC3OCOC3C3OCC1C23

Scaffold Graph level:
CC1CCCCC2CC3CCCC3C3CCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP-Likeness score: 2.413

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Chemical structure download