Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001671

Phytochemical name: Alangicine

Synonymous chemical names:
Alangicine, (+-) alangicine, alangicine

External chemical identifiers:
CID:CID_442158, ChEBI:CHEBI:2535

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3O)OC)OC

InChI:
InChI=1S/C28H36N2O5/c1-5-16-15-30-9-7-19-21(14-26(34-3)28(35-4)27(19)32)23(30)11-18(16)10-22-20-13-25(33-2)24(31)12-17(20)6-8-29-22/h12-14,16,18,23,31-32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1

InChIKey:
RVJBPTBCDSPZDC-CEXJFXJFSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6O))OC)))OC

Functional groups:
cOC, CN(C)C, cC(C)=NC, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.367

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Chemical structure download