Summary
SMILES: COc1cc(Oc2cc3C[C@@H]4N(C)CCc5c4c(-c3cc2OC)c(OC)c(c5)OC)c(cc1O)C[C@@H]1N(C)CCc2c1cc(O)c(c2)OCInChI: InChI=1S/C39H44N2O8/c1-40-10-8-21-15-32(44-3)30(43)18-25(21)27(40)13-24-14-29(42)33(45-4)20-31(24)49-35-17-23-12-28-37-22(9-11-41(28)2)16-36(47-6)39(48-7)38(37)26(23)19-34(35)46-5/h14-20,27-28,42-43H,8-13H2,1-7H3/t27-,28-/m0/s1InChIKey: YUHPJUJTENZURH-NSOVKSMOSA-N
DeepSMILES: COcccOcccC[C@@H]NC)CCcc6c-c%10cc%14OC)))))cOC))cc6)OC))))))))))))))))ccc6O)))C[C@@H]NC)CCcc6ccO)cc6)OC
Scaffold Graph/Node/Bond level: c1ccc(Oc2ccc3c(c2)CC2NCCc4cccc-3c42)c(CC2NCCc3ccccc32)c1
Scaffold Graph/Node level: C1CCC(OC2CCC3C(C2)CC2NCCC4CCCC3C42)C(CC2NCCC3CCCCC32)C1
Scaffold Graph level: C1CCC(CC2CCCC3CCCCC32)C(CC2CCC3C(C2)CC2CCCC4CCCC3C42)C1
Functional groups: CN(C)C; cO; cOC; cOc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aporphines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids|Isoquinoline alkaloids|Tetrahydroisoquinoline alkaloids
Synonymous chemical names:thalipine
External chemical identifiers:CID:3085252; ZINC:ZINC000160506940
Chemical structure download