Summary

IMPPAT Phytochemical identifier: IMPHY002115

Phytochemical name: 4,21-Dehydrocorynantheine aldehyde

Synonymous chemical names:
4,21-dehydrocorynantheine aldehyde

External chemical identifiers:
CID:11953961, ChEBI:1737

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Chemical structure information

SMILES:
C=C[C@H]1C=[N+]2CCc3c([C@@H]2C[C@@H]1/C(=C/O)/C(=O)OC)[nH]c1c3cccc1

InChI:
InChI=1S/C21H22N2O3/c1-3-13-11-23-9-8-15-14-6-4-5-7-18(14)22-20(15)19(23)10-16(13)17(12-24)21(25)26-2/h3-7,11-13,16,19,22H,1,8-10H2,2H3/p+1/t13-,16-,19-/m0/s1

InChIKey:
ALAYFJAHDKALQW-AXHNFQJDSA-O

DeepSMILES:
C=C[C@H]C=[N+]CCcc[C@@H]6C[C@@H]%10/C=C/O))/C=O)OC)))))))[nH]cc5cccc6

Functional groups:
C=CC, COC(=O)/C(C)=CO, C[N+](C)=CC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=[N+]2CCc3c([nH]c4ccccc34)C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C2CCN2CCCCC12

Scaffold Graph level:
C1CCC2C(C1)CC1C3CCCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 1.355

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Chemical structure download