Summary

IMPPAT Phytochemical identifier: IMPHY006430

Phytochemical name: Alangicine

Synonymous chemical names:
(+-) alangicine, alangicine

External chemical identifiers:
CID:5460436

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Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=C2C=C(OC)C(=O)C=C2CCN1)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/h12-14,16,18,23,29,32H,5-11,15H2,1-4H3/t16-,18-,23-/m0/s1

InChIKey:
FYOKGHATLLPUPW-CEXJFXJFSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=CC=COC))C=O)C=C6CCN%10))))))))))))))cccc6O))OC)))OC

Functional groups:
CN(C)C, COC1=CC2=C(C)NCCC2=CC1=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2=C(CC3CCN4CCc5ccccc5C4C3)NCCC2=C1

Scaffold Graph/Node level:
OC1CCC2C(CCNC2CC2CCN3CCC4CCCCC4C3C2)C1

Scaffold Graph level:
CC1CCC2C(CCCC2CC2CCC3CCC4CCCCC4C3C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Isoquinolones and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Terpenoid tetrahydroisoquinoline alkaloids

NP-Likeness score: 1.475

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Chemical structure download