Summary
IMPPAT Phytochemical identifier: IMPHY005487
Phytochemical name: Dtxsid20939464
Synonymous chemical names:n-deformylvincristine, n-demethylvinblastine
External chemical identifiers:CID:205535
Chemical structure information
SMILES:
COc1cc2NC3C4(c2cc1C1(CC2CN(CCc5c1[nH]c1c5cccc1)CC(C2)(O)CC)C(=O)OC)CCN1C4C(C(C3(O)C(=O)OC)OC(=O)C)(CC)C=CC1InChI:
InChI=1S/C45H56N4O9/c1-7-41(53)22-27-23-44(39(51)56-5,35-29(14-18-48(24-27)25-41)28-12-9-10-13-32(28)46-35)31-20-30-33(21-34(31)55-4)47-36-43(30)16-19-49-17-11-15-42(8-2,37(43)49)38(58-26(3)50)45(36,54)40(52)57-6/h9-13,15,20-21,27,36-38,46-47,53-54H,7-8,14,16-19,22-25H2,1-6H3InChIKey:
OBEIXXHHUOSBLA-UHFFFAOYSA-NDeepSMILES:
COcccNCCc5cc9CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC)))))))CCNC5CCC9O)C=O)OC))))OC=O)C))))CC))C=CC6Functional groups:
CC=CC, CN(C)C, CO, COC(C)=O, cNC, cOC, c[nH]c
Molecular scaffolds
Scaffold Graph/Node/Bond level:
C1=CC2CCC3Nc4ccc(C5CC6CCCN(CCc7c5[nH]c5ccccc75)C6)cc4C34CCN(C1)C24Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(C3CCC4NC5CCC6CCCN7CCC5(C4C3)C67)CC3CCCN(CCC21)C3Scaffold Graph level:
C1CC2CCC3C4CCCCC4CC3C(C3CCC4CC5CCC6CCCC7CCC5(C4C3)C67)CC(C1)C2
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Alkaloids and derivativesClassyFire Class: Vinca alkaloids
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Tryptophan alkaloids
NP Classifier Class: Aspidosperma type, Aspidosperma-Iboga hybrid type (Vinca alkaloids)
NP-Likeness score: 1.528
Chemical structure download