Summary

IMPPAT Phytochemical identifier: IMPHY012387

Phytochemical name: Coleon O

Synonymous chemical names:
coleon o

External chemical identifiers:
CID:162790

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Chemical structure information

SMILES:
CC(=O)OC1C(O)C2C(=C(C)CCC2(C2=C1C(=O)C1(C(C2=O)O)CC1C)C)C

InChI:
InChI=1S/C22H28O6/c1-9-6-7-21(5)14(11(9)3)16(24)18(28-12(4)23)13-15(21)17(25)20(27)22(19(13)26)8-10(22)2/h10,14,16,18,20,24,27H,6-8H2,1-5H3

InChIKey:
COUCVOMLOCIVHG-UHFFFAOYSA-N

DeepSMILES:
CC=O)OCCO)CC=CC)CCC6C=C%10C=O)CCC6=O))O))CC3C)))))))C)))))C

Functional groups:
CC(C)=C(C)C, CC1=C(C)C(=O)CCC1=O, CO, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2(CC2)C(=O)C2=C1C1CCC=CC1CC2

Scaffold Graph/Node level:
OC1CC2(CC2)C(O)C2CCC3CCCCC3C12

Scaffold Graph level:
CC1CC2(CC2)C(C)C2CCC3CCCCC3C12

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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: Cycloabietane diterpenoids

NP-Likeness score: 2.694

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Chemical structure download