Summary

IMPPAT Phytochemical identifier: IMPHY000558

Phytochemical name: Alangine

Synonymous chemical names:
alangine

External chemical identifiers:
CID:10851977, ZINC:ZINC000034531379

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Chemical structure information

SMILES:
OC[C@@H]([C@H]1CCN2[C@@H](C1)c1cc(O)c(cc1CC2)OC)C=C

InChI:
InChI=1S/C18H25NO3/c1-3-12(11-20)13-4-6-19-7-5-14-9-18(22-2)17(21)10-15(14)16(19)8-13/h3,9-10,12-13,16,20-21H,1,4-8,11H2,2H3/t12-,13-,16-/m0/s1

InChIKey:
RXHZLYKOFROSQK-XEZPLFJOSA-N

DeepSMILES:
OC[C@@H][C@H]CCN[C@@H]C6)cccO)ccc6CC%10))))OC)))))))))))C=C

Functional groups:
C=CC, CN(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCCCC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CCCCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.354

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Chemical structure download