Summary

IMPPAT Phytochemical identifier: IMPHY004688

Phytochemical name: 5,8-Dihydroxy-7-(2-hydroxypropyl)-1,2,4a-trimethyl-4,4a-dihydrophenanthrene-3,6-dione

Synonymous chemical names:
coleon e

External chemical identifiers:
CID:5182088

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Chemical structure information

SMILES:
CC(CC1=C(O)C2=CC=C3C(C2=C(C1=O)O)(C)CC(=O)C(=C3C)C)O

InChI:
InChI=1S/C20H22O5/c1-9(21)7-13-17(23)12-5-6-14-10(2)11(3)15(22)8-20(14,4)16(12)19(25)18(13)24/h5-6,9,21,23,25H,7-8H2,1-4H3

InChIKey:
ZPXWCKGSWWRWCO-UHFFFAOYSA-N

DeepSMILES:
CCCC=CO)C=CC=CCC6=CC%10=O))O)))C)CC=O)C=C6C))C))))))))))))O

Functional groups:
CC1=C(C)C2=CC=C3C(O)=C(C)C(=O)C(O)=C3C2CC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=CC=C3C=CC(=O)CC3C2=C1

Scaffold Graph/Node level:
OC1CCC2CCC3CCC(O)CC3C2C1

Scaffold Graph level:
CC1CCC2CCC3CCC(C)CC3C2C1

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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: Abeoabietane diterpenoids

NP-Likeness score: 1.967

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Chemical structure download