Summary
IMPPAT Phytochemical identifier: IMPHY003547
Phytochemical name: Rocaglamide
Synonymous chemical names:rocaglamide
External chemical identifiers:CID:331783, ChEMBL:CHEMBL438139, ChEBI:66309, ZINC:ZINC000005664046, FDASRS:FRG4N852F7, SureChEMBL:SCHEMBL752144, MolPort-006-822-596
Chemical structure information
SMILES:
COc1ccc(cc1)[C@]12Oc3c([C@]2(O)[C@@H]([C@@H]([C@H]1c1ccccc1)C(=O)N(C)C)O)c(OC)cc(c3)OCInChI:
InChI=1S/C29H31NO7/c1-30(2)27(32)23-24(17-9-7-6-8-10-17)29(18-11-13-19(34-3)14-12-18)28(33,26(23)31)25-21(36-5)15-20(35-4)16-22(25)37-29/h6-16,23-24,26,31,33H,1-5H3/t23-,24-,26-,28+,29+/m1/s1InChIKey:
DAPAQENNNINUPW-IDAMAFBJSA-NDeepSMILES:
COcccccc6))[C@@]Occ[C@]5O)[C@@H][C@@H][C@H]8cccccc6)))))))C=O)NC)C))))O)))cOC))ccc6)OCFunctional groups:
CN(C)C(C)=O, CO, cOC
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1ccc(C2CCC3c4ccccc4OC23c2ccccc2)cc1Scaffold Graph/Node level:
C1CCC(C2CCC3C4CCCCC4OC23C2CCCCC2)CC1Scaffold Graph level:
C1CCC(C2CCC3C4CCCCC4CC23C2CCCCC2)CC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzofurans
ClassyFire Subclass: Flavaglines
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Stilbenoids
NP-Likeness score: 1.243
Chemical structure download
