Summary

IMPPAT Phytochemical identifier: IMPHY012535

Phytochemical name: Roxburghine

Synonymous chemical names:
roxburghin, roxburghine d

External chemical identifiers:
CID:324225

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Chemical structure information

SMILES:
COC(=O)C1=CN2CCc3c(C2(C2C1CC1N(C2)CCc2c1[nH]c1c2cccc1)C)[nH]c1c3cccc1

InChI:
InChI=1S/C31H32N4O2/c1-31-24-17-34-13-11-20-18-7-3-5-9-25(18)32-28(20)27(34)15-22(24)23(30(36)37-2)16-35(31)14-12-21-19-8-4-6-10-26(19)33-29(21)31/h3-10,16,22,24,27,32-33H,11-15,17H2,1-2H3

InChIKey:
SHKMVIVFLHPOSB-UHFFFAOYSA-N

DeepSMILES:
COC=O)C=CNCCccC6CC%10CCNC6)CCcc6[nH]cc5cccc6))))))))))))))))C))[nH]cc5cccc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CN2CCc3c([nH]c4ccccc34)C2C2CN3CCc4c([nH]c5ccccc45)C3CC12

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CC3C(CCN4CCC5C6CCCCC6NC5C34)CC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC5CCC6C7CCCCC7CC6C5C4CC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Corynanthean-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 0.67

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Chemical structure download