IMPPAT Phytochemical information:
Angelicain
Summary
IMPPAT Phytochemical identifier: IMPHY000987
Phytochemical name: Angelicain
Synonymous chemical names:angelicain, norcimifugin
External chemical identifiers:CID:46240156, ChEMBL:CHEMBL1077052, ZINC:ZINC000013359966, MolPort-035-706-142
Chemical structure information
SMILES:
OCc1cc(=O)c2c(o1)cc1c(c2O)C[C@H](O1)C(O)(C)CInChI:
InChI=1S/C15H16O6/c1-15(2,19)12-4-8-10(21-12)5-11-13(14(8)18)9(17)3-7(6-16)20-11/h3,5,12,16,18-19H,4,6H2,1-2H3/t12-/m0/s1InChIKey:
FHCHSXPHLRBEBR-LBPRGKRZSA-NDeepSMILES:
OCccc=O)cco6)cccc6O))C[C@H]O5)CO)C)CFunctional groups:
CO, c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1ccoc2cc3c(cc12)CCO3Scaffold Graph/Node level:
OC1CCOC2CC3OCCC3CC12Scaffold Graph level:
CC1CCCC2CC3CCCC3CC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzopyrans
ClassyFire Subclass: 1-benzopyrans
NP Classifier Biosynthetic pathway: Polyketides
NP Classifier Superclass: Chromanes
NP Classifier Class: Chromones
NP-Likeness score: 2.783
Chemical structure download