Summary

IMPPAT Phytochemical identifier: IMPHY005932

Phytochemical name: ent-17-Acetoxy-16b-kauran-19-al

Synonymous chemical names:
17-acetoxy-kauran-19-al

External chemical identifiers:
CID:536366

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Chemical structure information

SMILES:
O=CC1(C)CCCC2(C1CCC13C2CCC(C1)C(C3)COC(=O)C)C

InChI:
InChI=1S/C22H34O3/c1-15(24)25-13-17-12-22-10-7-18-20(2,14-23)8-4-9-21(18,3)19(22)6-5-16(17)11-22/h14,16-19H,4-13H2,1-3H3

InChIKey:
AXCCTUATUTWPBD-UHFFFAOYSA-N

DeepSMILES:
O=CCC)CCCCC6CCCC6CCCC6)CC7)COC=O)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: 3.077

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Chemical structure download