Summary

IMPPAT Phytochemical identifier: IMPHY003446

Phytochemical name: N-beta-Hydroxyethyl-vds, sulfate salt

Synonymous chemical names:
n-beta-hydroxyethyl-vindesine

External chemical identifiers:
CID:429018

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Chemical structure information

SMILES:
OS(=O)(=O)O.OCCNC(=O)C1(O)C(O)C2(CC)C=CCN3C2C2(C1N(C)c1c2cc(c(c1)OC)C1(CC2CN(CCc4c1[nH]c1c4cccc1)CC(C2)(O)CC)C(=O)OC)CC3

InChI:
InChI=1S/C45H59N5O8.H2O4S/c1-6-41(55)23-27-24-44(40(54)58-5,35-29(13-18-49(25-27)26-41)28-11-8-9-12-32(28)47-35)31-21-30-33(22-34(31)57-4)48(3)37-43(30)15-19-50-17-10-14-42(7-2,36(43)50)38(52)45(37,56)39(53)46-16-20-51;1-5(2,3)4/h8-12,14,21-22,27,36-38,47,51-52,55-56H,6-7,13,15-20,23-26H2,1-5H3,(H,46,53);(H2,1,2,3,4)

InChIKey:
UKYLHZRUKZEFQV-UHFFFAOYSA-N

DeepSMILES:
OS=O)=O)O.OCCNC=O)CO)CO)CCC))C=CCNC6CC%10NC)cc5cccc6)OC)))CCCCNCCcc9[nH]cc5cccc6)))))))))))CCC6)O)CC))))))))C=O)OC))))))))))CC5

Functional groups:
CC=CC, CN(C)C, CNC(C)=O, CO, COC(C)=O, O=S(=O)(O)O, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

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

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vinca alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma-Iboga hybrid type (Vinca alkaloids)

NP-Likeness score: 1.198

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Chemical structure download