Summary

IMPPAT Phytochemical identifier: IMPHY009149

Phytochemical name: Zonarol

Synonymous chemical names:
zonarol

External chemical identifiers:
CID:332671, ChEMBL:CHEMBL461471, ZINC:ZINC000005665458, SureChEMBL:SCHEMBL2944215

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Chemical structure information

SMILES:
C=C1CC[C@H]2[C@@]([C@@H]1Cc1cc(O)ccc1O)(C)CCCC2(C)C

InChI:
InChI=1S/C21H30O2/c1-14-6-9-19-20(2,3)10-5-11-21(19,4)17(14)13-15-12-16(22)7-8-18(15)23/h7-8,12,17,19,22-23H,1,5-6,9-11,13H2,2-4H3/t17-,19-,21+/m1/s1

InChIKey:
CPXDKDFWEZFRKT-QFUCXCTJSA-N

DeepSMILES:
C=CCC[C@H][C@@][C@@H]6CcccO)ccc6O)))))))))C)CCCC6C)C

Functional groups:
C=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1Cc1ccccc1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CC1CCCCC1

Scaffold Graph level:
CC1CCC2CCCCC2C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Phenols

ClassyFire Subclass: Benzenediols

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Sesquiterpenoids

NP Classifier Class: Drimane sesquiterpenoids

NP-Likeness score: 2.797

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Chemical structure download