Summary

IMPPAT Phytochemical identifier: IMPHY001607

Phytochemical name: Teucrin A

Synonymous chemical names:
teucrin a

External chemical identifiers:
CID:159529, ZINC:ZINC000004731148, MolPort-021-804-609

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Chemical structure information

SMILES:
O[C@@H]1[C@@H]2OC(=O)C3=C2[C@@H]([C@]2([C@@H]1C)C[C@H](OC2=O)c1cocc1)CCC3

InChI:
InChI=1S/C19H20O6/c1-9-15(20)16-14-11(17(21)25-16)3-2-4-12(14)19(9)7-13(24-18(19)22)10-5-6-23-8-10/h5-6,8-9,12-13,15-16,20H,2-4,7H2,1H3/t9-,12+,13+,15+,16-,19-/m1/s1

InChIKey:
AONLJCCUYGGOSW-PJERILTQSA-N

DeepSMILES:
O[C@@H][C@@H]OC=O)C=C5[C@@H][C@][C@@H]9C))C[C@H]OC5=O)))ccocc5))))))))CCC6

Functional groups:
CC1=C(C)COC1=O, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC2CCC3(CC(c4ccoc4)OC3=O)C3CCCC1=C23

Scaffold Graph/Node level:
OC1OC2CCC3(CC(C4CCOC4)OC3O)C3CCCC1C23

Scaffold Graph level:
CC1CC2CCC3(CC(C4CCCC4)CC3C)C3CCCC1C23

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Lactones

ClassyFire Subclass: Gamma butyrolactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Colensane and Clerodane diterpenoids

NP-Likeness score: 2.797

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Chemical structure download