Summary

IMPPAT Phytochemical identifier: IMPHY003226

Phytochemical name: Serpentinine

Synonymous chemical names:
serpentinine

External chemical identifiers:
CID:5351576

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Chemical structure information

SMILES:
COC(=O)C(C1CC2N(C/C/1=CC)CCc1c2[nH]c2c1cccc2)Cc1c[n+]2CC3C(C)OC=C(C3Cc2c2c1c1ccccc1[nH]2)C(=O)OC

InChI:
InChI=1S/C42H44N4O5/c1-5-24-19-45-15-14-27-26-10-6-8-12-34(26)43-39(27)36(45)17-29(24)31(41(47)49-3)16-25-20-46-21-32-23(2)51-22-33(42(48)50-4)30(32)18-37(46)40-38(25)28-11-7-9-13-35(28)44-40/h5-13,20,22-23,29-32,36,43H,14-19,21H2,1-4H3/p+1/b24-5+

InChIKey:
QWAUBSSAJRGKPX-ZXKDJJQISA-O

DeepSMILES:
COC=O)CCCCNC/C/6=CC))))CCcc6[nH]cc5cccc6)))))))))))))))Ccc[n+]CCCC)OC=CC6Cc%10cc%14cccccc6[nH]9))))))))))))C=O)OC

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCc3c([nH]c4ccccc34)C2CC1CCc1c[n+]2c(c3[nH]c4ccccc4c13)CC1C=COCC1C2

Scaffold Graph/Node level:
CC1CN2CCC3C4CCCCC4NC3C2CC1CCC1CN2CC3COCCC3CC2C2NC3CCCCC3C12

Scaffold Graph level:
CC1CC2CCC3C4CCCCC4CC3C2CC1CCC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12

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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: 1.512

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Chemical structure download