Summary

IMPPAT Phytochemical identifier: IMPHY014939

Phytochemical name: Isoajmaline

Synonymous chemical names:
isoajmaline

External chemical identifiers:
CID:251572

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Chemical structure information

SMILES:
CC[C@@H]1[C@H]2C[C@@H]3N([C@H]1O)[C@@H]1C2C(O)[C@]2([C@H]3N(C)c3c2cccc3)C1

InChI:
InChI=1S/C20H26N2O2/c1-3-10-11-8-14-17-20(12-6-4-5-7-13(12)21(17)2)9-15(16(11)18(20)23)22(14)19(10)24/h4-7,10-11,14-19,23-24H,3,8-9H2,1-2H3/t10-,11-,14+,15+,16?,17+,18?,19+,20-/m1/s1

InChIKey:
CJDRUOGAGYHKKD-MLZVGHFESA-N

DeepSMILES:
CC[C@@H][C@H]C[C@@H]N[C@H]6O))[C@@H]C6CO)[C@][C@H]7NC)cc5cccc6))))))))C5

Functional groups:
CN(C)[C@H](C)O, CO, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C3CC4CCN3C3CC21CC43

Scaffold Graph level:
C1CCC2C(C1)CC1C3CC4CCC3C3CC21CC43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Ajmaline-sarpagine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.375

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Chemical structure download