Summary

IMPPAT Phytochemical identifier: IMPHY009888

Phytochemical name: Ergocornine

Synonymous chemical names:
ergocornine

External chemical identifiers:
CID:73453, ChEMBL:CHEMBL1385840, ChEBI:4820, ZINC:ZINC000056871297, FDASRS:7W36B25464, SureChEMBL:SCHEMBL78984

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Chemical structure information

SMILES:
O=C([C@H]1CN(C)[C@H]2C(=C1)c1cccc3c1c(C2)c[nH]3)N[C@@]1(O[C@@]2(N(C1=O)[C@@H](C(C)C)C(=O)N1[C@H]2CCC1)O)C(C)C

InChI:
InChI=1S/C31H39N5O5/c1-16(2)26-28(38)35-11-7-10-24(35)31(40)36(26)29(39)30(41-31,17(3)4)33-27(37)19-12-21-20-8-6-9-22-25(20)18(14-32-22)13-23(21)34(5)15-19/h6,8-9,12,14,16-17,19,23-24,26,32,40H,7,10-11,13,15H2,1-5H3,(H,33,37)/t19-,23-,24+,26+,30-,31+/m1/s1

InChIKey:
UJYGDMFEEDNVBF-OGGGUQDZSA-N

DeepSMILES:
O=C[C@H]CNC)[C@H]C=C6)cccccc6cC%10)c[nH]5))))))))))))))N[C@@]O[C@@]NC5=O))[C@@H]CC)C))C=O)N[C@H]6CCC5))))))))O)))CC)C

Functional groups:
CN(C)C, CN(C)C(C)=O, C[C@@]1(NC(C)=O)O[C@](C)(O)N(C)C1=O, cC(C)=CC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NC1OC2C3CCCN3C(=O)CN2C1=O)C1C=C2c3cccc4[nH]cc(c34)CC2NC1

Scaffold Graph/Node level:
OC(NC1OC2C3CCCN3C(O)CN2C1O)C1CNC2CC3CNC4CCCC(C2C1)C34

Scaffold Graph level:
CC(CC1CC2C(CC(C)C3CCCC32)C1C)C1CCC2CC3CCC4CCCC(C2C1)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ergoline and derivatives

ClassyFire Subclass: Lysergic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Ergot alkaloids

NP-Likeness score: 1.427

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Chemical structure download