Summary
IMPPAT Phytochemical identifier: IMPHY013595
Phytochemical name: Desacetylovatifolin
Synonymous chemical names:desacetylovatifolin
External chemical identifiers:CID:92446265
Chemical structure information
SMILES:
OC/C/1=C/CC/C(=C[C@@H]2[C@@H]([C@@H](C1)O)C(=C)C(=O)O2)/CInChI:
InChI=1S/C15H20O4/c1-9-4-3-5-11(8-16)7-12(17)14-10(2)15(18)19-13(14)6-9/h5-6,12-14,16-17H,2-4,7-8H2,1H3/b9-6-,11-5+/t12-,13-,14-/m1/s1InChIKey:
IAYQFYAFBVYKJZ-CMKLNOBNSA-NDeepSMILES:
OC/C=C/CC/C=C[C@@H][C@@H][C@@H]C%10)O))C=C)C=O)O5))))))/CFunctional groups:
C/C(C)=CC, C/C=C(C)C, C=C1CCOC1=O, CO
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C=C1C(=O)OC2C=CCCC=CCCC12Scaffold Graph/Node level:
CC1C(O)OC2CCCCCCCCC21Scaffold Graph level:
CC1CC2CCCCCCCCC2C1C
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: Germacrane sesquiterpenoids
NP-Likeness score: 3.303
Chemical structure download