Summary

IMPPAT Phytochemical identifier: IMPHY006880

Phytochemical name: Rankinidine

Synonymous chemical names:
rankinidine

External chemical identifiers:
CID:101855843, ChEMBL:CHEMBL3597666, ZINC:ZINC000238769485

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Chemical structure information

SMILES:
CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1NC/C(=CC)/[C@@H]3C[C@H]2OC[C@H]13

InChI:
InChI=1S/C20H24N2O3/c1-3-12-10-21-16-9-20(18-8-13(12)14(16)11-25-18)15-6-4-5-7-17(15)22(24-2)19(20)23/h3-7,13-14,16,18,21H,8-11H2,1-2H3/b12-3+/t13-,14-,16-,18+,20-/m0/s1

InChIKey:
ZXRGGMATGWCUBP-MAXSUOQJSA-N

DeepSMILES:
CONcccccc6[C@@]C9=O))C[C@@H]NC/C=CC))/[C@@H]C[C@H]9OC[C@H]%106

Functional groups:
C/C=C(C)C, CNC, COC, cN(OC)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CNC2CC3(C(=O)Nc4ccccc43)C3CC1C2CO3

Scaffold Graph/Node level:
CC1CNC2CC3(C(O)NC4CCCCC43)C3CC1C2CO3

Scaffold Graph level:
CC1CCC2CC3(C(C)CC4CCCCC43)C3CCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Gelsemium alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type, Strychnos type

NP-Likeness score: 2.845

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Chemical structure download