Summary
IMPPAT Phytochemical identifier: IMPHY000918
Phytochemical name: Squamocin
Synonymous chemical names:annonin i, annonin-i, squamocin
External chemical identifiers:CID:441612, ChEMBL:CHEMBL41177, ChEBI:9246, ZINC:ZINC000004097661, SureChEMBL:SCHEMBL2702440
Chemical structure information
SMILES:
CCCCCC[C@@H](CCC[C@@H]([C@H]1CC[C@@H](O1)[C@H]1CC[C@@H](O1)[C@@H](CCCCCCCCCCCCC1=C[C@@H](OC1=O)C)O)O)OInChI:
InChI=1S/C37H66O7/c1-3-4-5-15-19-30(38)20-17-22-32(40)34-24-26-36(44-34)35-25-23-33(43-35)31(39)21-16-13-11-9-7-6-8-10-12-14-18-29-27-28(2)42-37(29)41/h27-28,30-36,38-40H,3-26H2,1-2H3/t28-,30-,31+,32-,33+,34+,35+,36+/m0/s1InChIKey:
DAEFUOXKPZLQMM-AUDZWCKFSA-NDeepSMILES:
CCCCCC[C@@H]CCC[C@@H][C@H]CC[C@@H]O5)[C@H]CC[C@@H]O5)[C@@H]CCCCCCCCCCCCC=C[C@@H]OC5=O)))C))))))))))))))))O))))))))))O)))))OFunctional groups:
CC1=CCOC1=O, CO, COC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=C1OCC=C1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1Scaffold Graph/Node level:
OC1OCCC1CCCCCCCCCCCCCC1CCC(C2CCCO2)O1Scaffold Graph level:
CC1CCCC1CCCCCCCCCCCCCC1CCC(C2CCCC2)C1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lipids and lipid-like moleculesClassyFire Class: Fatty acyls
ClassyFire Subclass: Fatty alcohols
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Linear polyketides
NP Classifier Class: Acetogenins
NP-Likeness score: 1.818
Chemical structure download