Summary

IMPPAT Phytochemical identifier: IMPHY009424

Phytochemical name: Venoxidine

Synonymous chemical names:
venoxidine, venoxidine(venenatine-nb-oxide)

External chemical identifiers:
CID:12444713, ZINC:ZINC000238785134

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Chemical structure information

SMILES:
COC(=O)[C@@H]1[C@H](O)CC[C@H]2[C@@H]1C[C@@H]1c3[nH]c4c(c3CC[N+]1(C2)[O-])c(OC)ccc4

InChI:
InChI=1S/C22H28N2O5/c1-28-18-5-3-4-15-19(18)13-8-9-24(27)11-12-6-7-17(25)20(22(26)29-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17-,20+,24?/m1/s1

InChIKey:
SANIGXXUGRLAGR-BXUFFXRESA-N

DeepSMILES:
COC=O)[C@@H][C@H]O)CC[C@H][C@@H]6C[C@@H]c[nH]ccc5CC[N+]9C%13)[O-])))))cOC))ccc6

Functional groups:
CO, COC(C)=O, C[N+](C)(C)[O-], cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C1CC2CCCCC2C[NH+]1CC3

Scaffold Graph/Node level:
C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Yohimbine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Yohimbine-like alkaloids

NP-Likeness score: 1.637

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Chemical structure download