Summary

IMPPAT Phytochemical identifier: IMPHY010775

Phytochemical name: Pseudoreserpine

Synonymous chemical names:
pseudoreserpine

Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CCN2C1CC1C(C2)CC(C(C1C(=O)OC)O)OC(=O)c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C32H38N2O9/c1-38-18-6-7-19-20-8-9-34-15-17-12-24(43-31(36)16-10-25(39-2)30(41-4)26(11-16)40-3)29(35)27(32(37)42-5)21(17)14-23(34)28(20)33-22(19)13-18/h6-7,10-11,13,17,21,23-24,27,29,33,35H,8-9,12,14-15H2,1-5H3

InChIKey:
DNXIKVLOVZVMQF-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]cc5CCNC6CCCC6)CCCC6C=O)OC))))O))OC=O)cccOC))ccc6)OC)))OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1)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: 0.889

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Chemical structure download