Summary

IMPPAT Phytochemical identifier: IMPHY006622

Phytochemical name: Bechuanine

Synonymous chemical names:
(s)(+)floramultine (bechuanine), bechuanine

External chemical identifiers:
CID:7003568, ZINC:ZINC000008485891, MolPort-047-659-681

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Chemical structure information

SMILES:
COc1cc2CCN([C@H]3c2c(-c2c(CC3)cc(c(c2OC)OC)O)c1O)C

InChI:
InChI=1S/C21H25NO5/c1-22-8-7-12-10-15(25-2)19(24)18-16(12)13(22)6-5-11-9-14(23)20(26-3)21(27-4)17(11)18/h9-10,13,23-24H,5-8H2,1-4H3/t13-/m1/s1

InChIKey:
MITMOIGRCVEHJP-CYBMUJFWSA-N

DeepSMILES:
COcccCCN[C@H]c6c-ccCC7))cccc6OC)))OC)))O)))))c%10O)))))C

Functional groups:
CN(C)C, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC1NCCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CCC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Homoaporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenethylisoquinoline alkaloids

NP-Likeness score: 1.669

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Chemical structure download