Summary

IMPPAT Phytochemical identifier: IMPHY014020

Phytochemical name: 7-Ketoroyleanone

Synonymous chemical names:
7-oxoroyleanone

External chemical identifiers:
CID:2751800

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Chemical structure information

SMILES:
O=C1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C

InChI:
InChI=1S/C20H26O4/c1-10(2)13-16(22)14-11(21)9-12-19(3,4)7-6-8-20(12,5)15(14)18(24)17(13)23/h10,12,22H,6-9H2,1-5H3/t12-,20-/m0/s1

InChIKey:
OBRCAYZWOHZGIC-YUNKPMOVSA-N

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

Functional groups:
CC(=O)C1=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=O

Scaffold Graph/Node level:
OC1CCC2C(O)CC3CCCCC3C2C1O

Scaffold Graph level:
CC1CCC2C(C)CC3CCCCC3C2C1C

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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, Abietane diterpenoids

NP-Likeness score: 2.518

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Chemical structure download