Summary

IMPPAT Phytochemical identifier: IMPHY000117

Phytochemical name: Annosquamosin A (terpene)

Synonymous chemical names:
17-acetoxy-19-kauranal, annosquamosin a, annosquamosin a (16 beta-hydroxy-17-acetoxy-ent-kauran-19-al)

External chemical identifiers:
CID:10570654

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Chemical structure information

SMILES:
O=C[C@]1(C)CCC[C@@]2([C@@H]1CC[C@]13[C@H]2CC[C@H](C1)[C@](C3)(O)COC(=O)C)C

InChI:
InChI=1S/C22H34O4/c1-15(24)26-14-22(25)12-21-10-7-17-19(2,13-23)8-4-9-20(17,3)18(21)6-5-16(22)11-21/h13,16-18,25H,4-12,14H2,1-3H3/t16-,17-,18+,19+,20-,21+,22-/m1/s1

InChIKey:
FCHGRGOUMXZTFS-CGGXXNKWSA-N

DeepSMILES:
O=C[C@]C)CCC[C@@][C@@H]6CC[C@][C@H]6CC[C@H]C6)[C@]C7)O)COC=O)C)))))))))))))C

Functional groups:
CC=O, CO, 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: 3.413

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Chemical structure download