Summary

IMPPAT Phytochemical identifier: IMPHY000175

Phytochemical name: Annosquamosin B

Synonymous chemical names:
annosquamosin b, annosquamosin b (19-nor-ent-kaurane-4 alpha,16 beta,-17-triol)

External chemical identifiers:
CID:10518902, ChEBI:173209, ZINC:ZINC000006032271

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Chemical structure information

SMILES:
OC[C@]1(O)C[C@@]23C[C@H]1CC[C@H]3[C@]1([C@H](CC2)[C@](C)(O)CCC1)C

InChI:
InChI=1S/C19H32O3/c1-16-7-3-8-17(2,21)14(16)6-9-18-10-13(4-5-15(16)18)19(22,11-18)12-20/h13-15,20-22H,3-12H2,1-2H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1

InChIKey:
NICDFCNOCPZHTJ-IVBNJOGPSA-N

DeepSMILES:
OC[C@]O)C[C@]C[C@H]5CC[C@H]6[C@][C@H]CC%10))[C@]C)O)CCC6)))))C

Functional groups:
CO

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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: 3.45

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Chemical structure download