Summary
SMILES: COC(=O)C1=C2Nc3c([C@@]42[C@@H]2[C@@]5(C1)CCO[C@H]5[C@@]15[C@H](N2CC4)O[C@@]24[C@H](C1)C[C@]16[C@H]7[C@]4(c4c(N2C5)c(OC)ccc4)CCN7CC[C@@H]6OCC1)cccc3InChI: InChI=1S/C43H48N4O6/c1-49-29-9-5-7-27-31(29)47-23-40-21-24-20-38-13-18-51-30(38)10-15-45-16-12-42(27,35(38)45)43(24,47)53-37(40)46-17-11-41-26-6-3-4-8-28(26)44-32(41)25(33(48)50-2)22-39(34(41)46)14-19-52-36(39)40/h3-9,24,30,34-37,44H,10-23H2,1-2H3/t24-,30-,34-,35-,36+,37+,38+,39-,40+,41-,42+,43+/m0/s1InChIKey: RZBFPDQKWUWUCK-SFUBKHQQSA-N
DeepSMILES: COC=O)C=CNcc[C@]5[C@@H][C@@]C9)CCO[C@H]5[C@@][C@H]N9CC%12)))O[C@][C@H]C6)C[C@@][C@H][C@]6ccN9C%13))cOC))ccc6))))))CCN5CC[C@@H]9OCC%12)))))))))))))))))))))))))cccc6
Scaffold Graph/Node/Bond level: C1=C2Nc3ccccc3C23CCN2C4OC56C7CC4(CN5c4ccccc4C64CCN5CCC6OCCC6(C7)C54)C4OCCC4(C1)C23
Scaffold Graph/Node level: C1CCC2C(C1)NC1CCC34CCOC3C35CC6CC78CCOC7CCN7CCC9(C%10CCCCC%10N(C3)C69OC5N3CCC12C34)C78
Scaffold Graph level: C1CCC2C(C1)CC1CCC34CCCC3C35CC6CC78CCCC7CCC7CCC9(C%10CCCCC%10C(C3)C69CC5C3CCC12C34)C78
Functional groups: CN(C)C; COC; cN1CC[C@H](N(C)C)O[C@]1(C)C; cNC(C)=C(C)C(=O)OC; cOC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Aspidospermatan-type alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids|Tyrosine alkaloids
NP Classifier Class: Aporphine alkaloids|Aspidosperma type
Synonymous chemical names:amataine
External chemical identifiers:CID:441539; ChEMBL:CHEMBL3325767; ChEBI:2625; ZINC:ZINC000087496123
Chemical structure download