Summary

IMPPAT Phytochemical identifier: IMPHY009171

Phytochemical name: Miltirone

Synonymous chemical names:
rosmariquinone

External chemical identifiers:
CID:160142, ChEMBL:CHEMBL45830, ChEBI:34851, ZINC:ZINC000001537184, SureChEMBL:SCHEMBL13568178, MolPort-027-720-891

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Chemical structure information

SMILES:
CC(C1=Cc2ccc3c(c2C(=O)C1=O)CCCC3(C)C)C

InChI:
InChI=1S/C19H22O2/c1-11(2)14-10-12-7-8-15-13(6-5-9-19(15,3)4)16(12)18(21)17(14)20/h7-8,10-11H,5-6,9H2,1-4H3

InChIKey:
FEFAIBOZOKSLJR-UHFFFAOYSA-N

DeepSMILES:
CCC=Ccccccc6C=O)C%10=O))))CCCC6C)C))))))))))))C

Functional groups:
CC1=CccC(=O)C1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2ccc3c(c2C1=O)CCCC3

Scaffold Graph/Node level:
OC1CCC2CCC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2CCC3CCCCC3C2C1C

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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: Abietane diterpenoids

NP-Likeness score: 2.047

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Chemical structure download