Summary

IMPPAT Phytochemical identifier: IMPHY001885

Phytochemical name: Annosquamosin D

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

External chemical identifiers:
CID:11759899, ChEMBL:CHEMBL507436, ZINC:ZINC000036416810

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Chemical structure information

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

InChI:
InChI=1S/C21H34O4/c1-14(23)25-21(13-22)12-20-10-7-16-18(2,8-4-9-19(16,3)24)17(20)6-5-15(21)11-20/h15-17,22,24H,4-13H2,1-3H3/t15-,16+,17+,18-,19-,20+,21-/m1/s1

InChIKey:
WIWQJTOJXFFLJC-MZLRYNDKSA-N

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

Functional groups:
CC(=O)OC, 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: 3.284

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Chemical structure download