Summary

IMPPAT Phytochemical identifier: IMPHY011248

Phytochemical name: Alpinigenine

Synonymous chemical names:
alpinigenin, alpinigenine

External chemical identifiers:
CID:166983

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3[C@H](c2cc1OC)O[C@@H](O)c1c3ccc(c1OC)OC)C

InChI:
InChI=1S/C22H27NO6/c1-23-9-8-12-10-16(26-3)17(27-4)11-14(12)20-19(23)13-6-7-15(25-2)21(28-5)18(13)22(24)29-20/h6-7,10-11,19-20,22,24H,8-9H2,1-5H3/t19-,20+,22-/m1/s1

InChIKey:
CJYNYVSDQZLRSG-RZUBCFFCSA-N

DeepSMILES:
COcccCCN[C@H][C@H]c7cc%11OC)))))O[C@@H]O)cc6cccc6OC)))OC)))))))))))C

Functional groups:
CN(C)C, cOC, c[C@H](O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)COC1c3ccccc3CCNC21

Scaffold Graph/Node level:
C1CCC2C(C1)COC1C3CCCCC3CCNC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCCC3CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Rhoeadine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.367

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Chemical structure download