Summary

IMPPAT Phytochemical identifier: IMPHY014375

Phytochemical name: Ajmalidine

Synonymous chemical names:
ajmalidine

External chemical identifiers:
CID:21724884, MolPort-044-754-095

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Chemical structure information

SMILES:
CC[C@@H]1[C@@H](O)N2[C@@H]3C4[C@H]1C[C@H]2[C@H]1[C@@](C4=O)(C3)c2c(N1C)cccc2

InChI:
InChI=1S/C20H24N2O2/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/h4-7,10-11,14-17,19,24H,3,8-9H2,1-2H3/t10-,11-,14-,15-,16?,17-,19+,20+/m0/s1

InChIKey:
JLUFXYAXVHAFTF-YNSIMGNASA-N

DeepSMILES:
CC[C@@H][C@@H]O)N[C@@H]C[C@H]6C[C@H]6[C@H][C@@]C7=O))C8)ccN5C))cccc6

Functional groups:
CC(C)=O, C[C@@H](O)N(C)C, cN(C)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C2C3CCN4C2CC12c1ccccc1NC2C4C3

Scaffold Graph/Node level:
OC1C2C3CCN4C2CC12C1CCCCC1NC2C4C3

Scaffold Graph level:
CC1C2C3CCC4C2CC12C1CCCCC1CC2C4C3

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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: 1.895

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Chemical structure download