Summary

IMPPAT Phytochemical identifier: IMPHY001086

Phytochemical name: Royleanone

Synonymous chemical names:
royleanone

External chemical identifiers:
CID:442084

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Chemical structure information

SMILES:
O=C1C(=O)C(=C(C2=C1[C@@]1(C)CCCC([C@@H]1CC2)(C)C)O)C(C)C

InChI:
InChI=1S/C20H28O3/c1-11(2)14-16(21)12-7-8-13-19(3,4)9-6-10-20(13,5)15(12)18(23)17(14)22/h11,13,21H,6-10H2,1-5H3/t13-,20-/m0/s1

InChIKey:
XBJOAZYNSZDFSF-RBZFPXEDSA-N

DeepSMILES:
O=CC=O)C=CC=C6[C@@]C)CCCC[C@@H]6CC%10)))C)C))))))))O))CC)C

Functional groups:
CC1=C(C)C(=O)C(=O)C(C)=C1O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(C1=O)C1CCCCC1CC2

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: 2.6

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Chemical structure download