Summary

IMPPAT Phytochemical identifier: IMPHY007558

Phytochemical name: Coronarin E

Synonymous chemical names:
coronarin e

External chemical identifiers:
CID:9971144, ChEMBL:CHEMBL109252, ZINC:ZINC000015167693, MolPort-039-052-402

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Chemical structure information

SMILES:
C=C1CC[C@@H]2[C@]([C@H]1/C=C/c1cocc1)(C)CCCC2(C)C

InChI:
InChI=1S/C20H28O/c1-15-6-9-18-19(2,3)11-5-12-20(18,4)17(15)8-7-16-10-13-21-14-16/h7-8,10,13-14,17-18H,1,5-6,9,11-12H2,2-4H3/b8-7+/t17-,18-,20+/m0/s1

InChIKey:
QXVXYNOIXUIXBI-NDLVVHCESA-N

DeepSMILES:
C=CCC[C@@H][C@][C@H]6/C=C/ccocc5))))))))C)CCCC6C)C

Functional groups:
C=C(C)C, c/C=C/C, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1C=Cc1ccoc1

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1

Scaffold Graph level:
CC1CCC2CCCCC2C1CCC1CCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids, Norlabdane diterpenoids

NP-Likeness score: 2.917

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Chemical structure download