Summary
IMPPAT Phytochemical identifier: IMPHY008752
Phytochemical name: Pulchellin C
Synonymous chemical names:pulchellin c
External chemical identifiers:CID:14241091, ChEMBL:CHEMBL402449, ZINC:ZINC000029133979
Chemical structure information
SMILES:
O[C@H]1[C@H](O)C[C@]2([C@H](C1=C)C[C@H]1[C@@H](C2)OC(=O)C1=C)CInChI:
InChI=1S/C15H20O4/c1-7-9-4-10-8(2)13(17)11(16)5-15(10,3)6-12(9)19-14(7)18/h9-13,16-17H,1-2,4-6H2,3H3/t9-,10+,11-,12-,13-,15-/m1/s1InChIKey:
IHJJQRWGZDGKAE-AOWZIMASSA-NDeepSMILES:
O[C@H][C@H]O)C[C@][C@H]C6=C))C[C@H][C@@H]C6)OC=O)C5=C))))))))CFunctional groups:
C=C(C)C, C=C1CCOC1=O, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1CCCC2CC3OC(=O)C(=C)C3CC12Scaffold Graph/Node level:
CC1CCCC2CC3OC(O)C(C)C3CC12Scaffold Graph level:
CC1CC2CC3CCCC(C)C3CC2C1C
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Prenol lipids
ClassyFire Subclass: Terpene lactones
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Sesquiterpenoids
NP Classifier Class: Eudesmane sesquiterpenoids
NP-Likeness score: 3.517
Chemical structure download