Summary

IMPPAT Phytochemical identifier: IMPHY001124

Phytochemical name: Ajmalinimine

Synonymous chemical names:
ajmalinimine

External chemical identifiers:
CID:102278633

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Chemical structure information

SMILES:
CC[C@H]1[C@@H]2C[C@@H]3N([C@@H]1O)[C@@H]1[C@@H]2[C@@H](OC(=O)C)[C@]2([C@H]3N(C)c3c2cc(cc3)C(=O)C)C1

InChI:
InChI=1S/C24H30N2O4/c1-5-14-15-9-18-21-24(16-8-13(11(2)27)6-7-17(16)25(21)4)10-19(26(18)23(14)29)20(15)22(24)30-12(3)28/h6-8,14-15,18-23,29H,5,9-10H2,1-4H3/t14-,15-,18-,19-,20+,21-,22+,23+,24+/m0/s1

InChIKey:
HCAKSQLCJKRVQI-SJXKWLFXSA-N

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

Functional groups:
CC(=O)OC, C[C@@H](O)N(C)C, cC(C)=O, 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: 2.222

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Chemical structure download