Summary

IMPPAT Phytochemical identifier: IMPHY014661

Phytochemical name: 17-(Acetyloxy)-kauran-18-al

Synonymous chemical names:
17-(acetyloxy)-kauran-18-al

External chemical identifiers:
CID:129864142

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Chemical structure information

SMILES:
O=CC[C@]12CCCC([C@@H]2CC[C@]23[C@H]1CC[C@@H](C2)[C@@H](C3)COC(=O)C)(C)C

InChI:
InChI=1S/C23H36O3/c1-16(25)26-15-18-14-22-10-7-19-21(2,3)8-4-9-23(19,11-12-24)20(22)6-5-17(18)13-22/h12,17-20H,4-11,13-15H2,1-3H3/t17-,18-,19-,20+,22-,23-/m0/s1

InChIKey:
NATXAGARNVQXID-ACXQXYJUSA-N

DeepSMILES:
O=CC[C@@]CCCC[C@@H]6CC[C@][C@H]%10CC[C@@H]C6)[C@@H]C7)COC=O)C)))))))))))))C)C

Functional groups:
CC=O, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

Scaffold Graph level:
C1CCC2C(C1)CCC13CCC(CCC21)C3

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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: Kaurane and Phyllocladane diterpenoids, Norkaurane diterpenoids

NP-Likeness score: 2.827

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Chemical structure download