Summary

IMPPAT Phytochemical identifier: IMPHY010818

Phytochemical name: Teuscordinon

Synonymous chemical names:
teuscordinon, teuscordinone

External chemical identifiers:
CID:21123660, ChEMBL:CHEMBL2269677, ZINC:ZINC000006030666

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Chemical structure information

SMILES:
O=C1OC[C@@]23C1=CCC[C@@H]3[C@]1([C@@H](CC2=O)C)C[C@H](OC1=O)c1cocc1

InChI:
InChI=1S/C20H20O6/c1-11-7-16(21)20-10-25-17(22)13(20)3-2-4-15(20)19(11)8-14(26-18(19)23)12-5-6-24-9-12/h3,5-6,9,11,14-15H,2,4,7-8,10H2,1H3/t11-,14+,15-,19-,20+/m1/s1

InChIKey:
XDLLWFPVEHRTIN-XHMIZYAZSA-N

DeepSMILES:
O=COC[C@]C5=CCC[C@@H]6[C@][C@@H]CC%10=O)))C))C[C@H]OC5=O)))ccocc5

Functional groups:
CC(C)=O, CC=C1CCOC1=O, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC23C(=O)CCC4(CC(c5ccoc5)OC4=O)C2CCC=C13

Scaffold Graph/Node level:
OC1OCC23C(O)CCC4(CC(C5CCOC5)OC4O)C2CCCC13

Scaffold Graph level:
CC1CCC23C(C)CCC4(CC(C5CCCC5)CC4C)C2CCCC13

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 3.157

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Chemical structure download