Summary
SMILES: COC(=O)C[C@H]1[C@@]2(C)[C@H](O[C@H]3C2=C(C)[C@@H](C3)C2=CC(OC2=O)O)[C@H]2[C@@H]3[C@]1(C)[C@@H](OC(=O)/C(=C/C)/C)C[C@H]([C@@]3(C)CO2)OC(=O)CInChI: InChI=1S/C34H44O11/c1-9-15(2)30(38)44-23-13-22(42-17(4)35)32(5)14-41-27-28(32)33(23,6)21(12-24(36)40-8)34(7)26-16(3)18(10-20(26)43-29(27)34)19-11-25(37)45-31(19)39/h9,11,18,20-23,25,27-29,37H,10,12-14H2,1-8H3/b15-9+/t18-,20-,21-,22-,23+,25?,27-,28+,29-,32-,33+,34-/m1/s1InChIKey: FVEVYGNIVRCALL-HTFNIQLJSA-N
DeepSMILES: COC=O)C[C@H][C@@]C)[C@H]O[C@H]C5=CC)[C@@H]C5)C=CCOC5=O)))O)))))))))[C@H][C@@H][C@]6C)[C@@H]OC=O)/C=C/C))/C))))C[C@H][C@@]6C)CO9)))OC=O)C
Scaffold Graph/Node/Bond level: O=C1OCC=C1C1C=C2C(C1)OC1C2CC2CCCC3COC1C32
Scaffold Graph/Node level: OC1OCCC1C1CC2OC3C(CC4CCCC5COC3C54)C2C1
Scaffold Graph level: CC1CCCC1C1CC2CC3C(CC4CCCC5CCC3C54)C2C1
Functional groups: C/C=C(C)C(=O)OC; CC(=O)OC; CC(C)=C(C)C; CC1=CC(O)OC1=O; COC; COC(C)=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids
Synonymous chemical names:compositolide, salannolide
External chemical identifiers:CID:76309326; ChEMBL:CHEMBL2288872
Chemical structure download