Summary

IMPPAT Phytochemical identifier: IMPHY006575

Phytochemical name: Barbatusin

Synonymous chemical names:
barbatusin

External chemical identifiers:
CID:71676379, ZINC:ZINC000068601872

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](O)C2=C([C@@]3([C@@H]1C(C)(C)C(=O)CC3)C)C(=O)[C@@H]([C@]1(C2=O)C[C@@H]1C)OC(=O)C

InChI:
InChI=1S/C24H30O8/c1-10-9-24(10)20(30)14-15(17(29)21(24)32-12(3)26)23(6)8-7-13(27)22(4,5)19(23)18(16(14)28)31-11(2)25/h10,16,18-19,21,28H,7-9H2,1-6H3/t10-,16-,18+,19-,21-,23+,24+/m0/s1

InChIKey:
FYXQEJOBAKCJST-IKWYWTGGSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]O)C=C[C@@][C@@H]6CC)C)C=O)CC6)))))C))C=O)[C@@H][C@]C6=O))C[C@@H]3C))))OC=O)C

Functional groups:
CC(=O)OC, CC(C)=O, CC1=C(C)C(=O)CCC1=O, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C3=C(CCC2C1)C(=O)C1(CC1)CC3=O

Scaffold Graph/Node level:
OC1CCC2C(CCC3C2C(O)CC2(CC2)C3O)C1

Scaffold Graph level:
CC1CCC2C(CCC3C2C(C)CC2(CC2)C3C)C1

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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: Cycloabietane diterpenoids

NP-Likeness score: 2.738

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Chemical structure download