Summary

IMPPAT Phytochemical identifier: IMPHY000720

Phytochemical name: Vingramine

Synonymous chemical names:
vingramine

External chemical identifiers:
CID:100933831

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Chemical structure information

SMILES:
C/C=C/1CN2CC[C@]34[C@@H]([C@H]1CC[C@]23Nc1c4cc(c(c1C)c1cc2c3[C@H](C(=O)OC)[C@@H]4[C@@H]5CN([C@H](c3n(c2cc1OC)C)[C@H]4O[C@H]5C)C(=O)C(C)C)OC)C(=O)OC

InChI:
InChI=1S/C46H56N4O8/c1-11-24-19-49-15-14-45-29-17-32(55-8)33(22(4)38(29)47-46(45,49)13-12-25(24)37(45)44(53)57-10)27-16-26-30(18-31(27)54-7)48(6)39-34(26)36(43(52)56-9)35-28-20-50(42(51)21(2)3)40(39)41(35)58-23(28)5/h11,16-18,21,23,25,28,35-37,40-41,47H,12-15,19-20H2,1-10H3/b24-11+/t23-,25-,28+,35-,36-,37-,40+,41-,45-,46-/m0/s1

InChIKey:
OZBMAEUURAGYOB-NUPMTUBOSA-N

DeepSMILES:
C/C=CCNCC[C@][C@@H][C@H]8CC[C@]96Ncc9cccc6C))cccc[C@H]C=O)OC)))[C@@H][C@@H]CN[C@H]c8nc%11cc%15OC)))))C)))[C@H]6O[C@H]7C)))))C=O)CC)C)))))))))))))OC)))))))))))C=O)OC

Functional groups:
C/C=C(C)C, CC(=O)N(C)C, COC, COC(C)=O, cN[C@](C)(C)N(C)C, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC1CCC23Nc1cc(-c2ccc3[nH]c5c(c3c2)CC2C3CNC5C2OC3)ccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC1CCC23NC1CC(C2CCC3NC5C(CC6C7CNC5C6OC7)C3C2)CCC14

Scaffold Graph level:
CC1CC2CCC34CC1CCC23CC1CC(C2CCC3CC5C(CC6C7CCC6C5CC7)C3C2)CCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Carbazoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 0.894

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Chemical structure download