Summary

IMPPAT Phytochemical identifier: IMPHY012678

Phytochemical name: 16-Acetoxy-7alpha-methoxyroyleanone

Synonymous chemical names:
16-acetoxy-7alpha-methoxyroyleanone

External chemical identifiers:
CID:3080988

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Chemical structure information

SMILES:
COC1C[C@H]2C(C)(C)CCC[C@@]2(C2=C1C(=C(C(COC(=O)C)C)C(=O)C2=O)O)C

InChI:
InChI=1S/C23H32O6/c1-12(11-29-13(2)24)16-19(25)17-14(28-6)10-15-22(3,4)8-7-9-23(15,5)18(17)21(27)20(16)26/h12,14-15,25H,7-11H2,1-6H3/t12?,14?,15-,23-/m0/s1

InChIKey:
IFFRMUPHOJDCJS-RXIKFYCZSA-N

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

Functional groups:
CC1=C(C)C(=O)C(=O)C(C)=C1O, COC, COC(C)=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: 2.6

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Chemical structure download