Summary

IMPPAT Phytochemical identifier: IMPHY009495

Phytochemical name: Reserpine N-Oxide

Synonymous chemical names:
renoxidine

External chemical identifiers:
CID:12442718, ZINC:ZINC000238775030

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CC[N+]2([C@@H]1C[C@H]1[C@@H](C2)C[C@H]([C@@H]([C@H]1C(=O)OC)OC)OC(=O)c1cc(OC)c(c(c1)OC)OC)[O-]

InChI:
InChI=1S/C33H40N2O10/c1-39-19-7-8-20-21-9-10-35(38)16-18-13-27(45-32(36)17-11-25(40-2)30(42-4)26(12-17)41-3)31(43-5)28(33(37)44-6)22(18)15-24(35)29(21)34-23(20)14-19/h7-8,11-12,14,18,22,24,27-28,31,34H,9-10,13,15-16H2,1-6H3/t18-,22+,24-,27-,28+,31+,35?/m1/s1

InChIKey:
VRKGMHQUKPFVFT-DMUFBCNISA-N

DeepSMILES:
COcccccc6)[nH]cc5CC[N+][C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)cccOC))ccc6)OC)))OC))))))))))))))[O-]

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CC[NH+]3CC2C1)c1ccccc1

Scaffold Graph/Node level:
OC(OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1)C1CCCCC1

Scaffold Graph level:
CC(CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1)C1CCCCC1

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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: 1.16

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Chemical structure download