Summary

IMPPAT Phytochemical identifier: IMPHY007930

Phytochemical name: Coronarin C

Synonymous chemical names:
coronarin c

External chemical identifiers:
CID:52947374, ChEMBL:CHEMBL1288154

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Chemical structure information

SMILES:
OC1OC(=O)C(=C1)CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCCC2(C)C

InChI:
InChI=1S/C20H30O3/c1-13-6-9-16-19(2,3)10-5-11-20(16,4)15(13)8-7-14-12-17(21)23-18(14)22/h12,15-17,21H,1,5-11H2,2-4H3/t15-,16-,17?,20+/m0/s1

InChIKey:
RNPDONJEBKWTIQ-SEVYOHKTSA-N

DeepSMILES:
OCOC=O)C=C5)CC[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C

Functional groups:
C=C(C)C, CC1=CC(O)OC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CCC2CCCCC2C1CCC1=CCOC1=O

Scaffold Graph/Node level:
CC1CCC2CCCCC2C1CCC1CCOC1O

Scaffold Graph level:
CC1CCCC1CCC1C(C)CCC2CCCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.62

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Chemical structure download