Summary
IMPPAT Phytochemical identifier: IMPHY007098
Phytochemical name: Sorgoleone
Synonymous chemical names:sorgoleone
External chemical identifiers:CID:6475682, ChEMBL:CHEMBL463021, ChEBI:61117, ZINC:ZINC000044387696, SureChEMBL:SCHEMBL16174036
Chemical structure information
SMILES:
C=CC/C=CC/C=CCCCCCCCC1=C(O)C(=O)C=C(C1=O)OCInChI:
InChI=1S/C22H30O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21(24)19(23)17-20(26-2)22(18)25/h3,5-6,8-9,17,24H,1,4,7,10-16H2,2H3/b6-5-,9-8-InChIKey:
FGWRUVXUQWGLOX-AFJQJTPPSA-NDeepSMILES:
C=CC/C=CC/C=CCCCCCCCC=CO)C=O)C=CC6=O))OCFunctional groups:
C/C=CC, C=CC, COC1=CC(=O)C(O)=C(C)C1=O
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)C=C1Scaffold Graph/Node level:
OC1CCC(O)CC1Scaffold Graph level:
CC1CCC(C)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organic oxygen compoundsClassyFire Class: Organooxygen compounds
ClassyFire Subclass: Carbonyl compounds
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Aromatic polyketides
NP Classifier Class: Aromatic polyketides with side chains
NP-Likeness score: 2.289
Chemical structure download
