Summary
IMPPAT Phytochemical identifier: IMPHY011731
Phytochemical name: Obaberine
Synonymous chemical names:obaberine
External chemical identifiers:CID:100231, ChEMBL:CHEMBL464525, ChEBI:7712, ZINC:ZINC000030726940
Chemical structure information
SMILES:
COc1cc2CCN([C@H]3c2cc1Oc1c2c(CCN([C@H]2Cc2ccc(Oc4cc(C3)ccc4OC)cc2)C)cc(c1OC)OC)CInChI:
InChI=1S/C38H42N2O6/c1-39-15-13-25-20-32(42-4)34-22-28(25)29(39)18-24-9-12-31(41-3)33(19-24)45-27-10-7-23(8-11-27)17-30-36-26(14-16-40(30)2)21-35(43-5)37(44-6)38(36)46-34/h7-12,19-22,29-30H,13-18H2,1-6H3/t29-,30+/m1/s1InChIKey:
FBCXFKWMGIWMJQ-IHLOFXLRSA-NDeepSMILES:
COcccCCN[C@H]c6cc%10OcccCCN[C@H]6CccccOcccC%22)ccc6OC)))))))))cc6))))))))C))))ccc6OC)))OC))))))))))))CFunctional groups:
CN(C)C, cOC, cOc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
c1cc2cc(c1)Oc1ccc(cc1)CC1NCCc3cccc(c31)Oc1ccc3c(c1)C(C2)NCC3Scaffold Graph/Node level:
C1CC2CC(C1)OC1CCC(CC1)CC1NCCC3CCCC(OC4CCC5CCNC(C2)C5C4)C31Scaffold Graph level:
C1CC2CC3CCC(CC3)CC3CCCC4CCCC(CC5CCC6CCCC(CC(C1)C2)C6C5)C43
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Lignans, neolignans and related compoundsNP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids
NP-Likeness score: 1.667
Chemical structure download