Summary

IMPPAT Phytochemical identifier: IMPHY000050

Phytochemical name: Annosquamosin E

Synonymous chemical names:
annosquamosin e, annosquamosin e (16beta-hydroxy-17-acetoxy-19-nor-ent-kauran-4alpha-formate)

External chemical identifiers:
CID:10981748, ZINC:ZINC000095909505

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Chemical structure information

SMILES:
O=CO[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/C22H34O5/c1-15(24)26-13-22(25)12-21-10-7-17-19(2,18(21)6-5-16(22)11-21)8-4-9-20(17,3)27-14-23/h14,16-18,25H,4-13H2,1-3H3/t16-,17+,18+,19-,20-,21+,22-/m1/s1

InChIKey:
CGCFVZINVXIAQC-FSCQIMEVSA-N

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

Functional groups:
CO, COC(C)=O, COC=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: Norkaurane diterpenoids

NP-Likeness score: 3.293

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Chemical structure download