Summary

IMPPAT Phytochemical identifier: IMPHY009226

Phytochemical name: Pseudovobparicine

Synonymous chemical names:
pseudovobparicine, pseudovobparicine (dimeric indole alkaloid)

External chemical identifiers:
CID:102146725

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Chemical structure information

SMILES:
COC(=O)[C@H]1[C@H]2C[C@H](c3ccc4c(c3)c3CN5CC[C@@H](C(=C)c3[nH]4)/C(=CC)/C5)c3c(C[C@@H]1N(C/C/2=C/C)C)c1ccccc1[nH]3

InChI:
InChI=1S/C39H44N4O2/c1-6-23-19-42(4)35-18-31-27-10-8-9-11-33(27)41-38(31)29(17-28(23)36(35)39(44)45-5)25-12-13-34-30(16-25)32-21-43-15-14-26(24(7-2)20-43)22(3)37(32)40-34/h6-13,16,26,28-29,35-36,40-41H,3,14-15,17-21H2,1-2,4-5H3/b23-6-,24-7-/t26-,28-,29+,35-,36-/m0/s1

InChIKey:
GLSZNOAPWJGOTJ-VJVCOYPNSA-N

DeepSMILES:
COC=O)[C@H][C@H]C[C@H]cccccc6)cCNCC[C@@H]C=C)c8[nH]%11)))/C=CC))/C6)))))))))))))ccC[C@@H]8NC/C/%10=C/C))))C))))cccccc6[nH]9

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cC(=C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2Cc3c([nH]c4ccccc34)C(c3ccc4[nH]c5c(c4c3)CN3CCC(C(=C)C3)C5=C)CC1C2

Scaffold Graph/Node level:
CC1CNC2CC1CC(C1CCC3NC4C(C)C5CCN(CC5C)CC4C3C1)C1NC3CCCCC3C1C2

Scaffold Graph level:
CC1CCC2CC1CC(C1CCC3CC4C(C)C5CCC(CC5C)CC4C3C1)C1CC3CCCCC3C1C2

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Vobasan alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.548

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Chemical structure download