Summary

IMPPAT Phytochemical identifier: IMPHY014776

Phytochemical name: 7alpha-Acetoxyroyleanone

Synonymous chemical names:
7-acetylhorminone, 7alpha-acetoxyroyleanone, 7alpha-acetoxyroyleanone,

External chemical identifiers:
CID:2751796

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(C)C)C(=O)C2=O)O)C

InChI:
InChI=1S/C22H30O5/c1-11(2)15-18(24)16-13(27-12(3)23)10-14-21(4,5)8-7-9-22(14,6)17(16)20(26)19(15)25/h11,13-14,24H,7-10H2,1-6H3/t13-,14+,22+/m1/s1

InChIKey:
MNEJUZVNGNCLJU-QLEMLULZSA-N

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

Functional groups:
CC(=O)OC, CC1=C(O)C(C)=C(C)C(=O)C1=O

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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: 2.696

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Chemical structure download