Summary
SMILES: COc1cc2N(C)[C@@H]3[C@@]4(c2cc1[C@]1(C[C@@H]2CN(CCc5c1[nH]c1c5cccc1)C[C@](C2)(O)CC)C(=O)OC)CCN1[C@H]4[C@@]([C@H]([C@]3(O)C(=O)OC)O)(CC)C=CC1InChI: InChI=1S/C44H56N4O8/c1-7-40(52)22-26-23-43(38(50)55-5,34-28(14-18-47(24-26)25-40)27-12-9-10-13-31(27)45-34)30-20-29-32(21-33(30)54-4)46(3)36-42(29)16-19-48-17-11-15-41(8-2,35(42)48)37(49)44(36,53)39(51)56-6/h9-13,15,20-21,26,35-37,45,49,52-53H,7-8,14,16-19,22-25H2,1-6H3/t26-,35+,36-,37-,40+,41-,42-,43+,44+/m1/s1InChIKey: NDMPLJNOPCLANR-PETVRERISA-N
DeepSMILES: COcccNC)[C@@H][C@@]c5cc9[C@]C[C@@H]CNCCcc9[nH]cc5cccc6)))))))))))C[C@]C6)O)CC))))))))C=O)OC)))))))CCN[C@H]5[C@@][C@H][C@]9O)C=O)OC))))O))CC))C=CC6
Scaffold Graph/Node/Bond level: C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24
Scaffold Graph/Node level: C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3
Scaffold Graph level: C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2
Functional groups: CC=CC; CN(C)C; CO; COC(C)=O; cN(C)C; cOC; c[nH]c
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Vinca alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)
Synonymous chemical names:deacetyl vinblastine, deacetylvinblastine
External chemical identifiers:CID:6918015; ChEMBL:CHEMBL3229065; ZINC:ZINC000095627900
Chemical structure download