Summary

IMPPAT Phytochemical identifier: IMPHY008633

Phytochemical name: Unii-E695J9A64A

Synonymous chemical names:
macusine b

External chemical identifiers:
CID:91617603, ZINC:ZINC000255223802, FDASRS:E695J9A64A

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Chemical structure information

SMILES:
C/C=C1/C[N@+]2(C)[C@@H]3[C@@H]([C@H]1C[C@H]2c1c(C3)c2c([nH]1)cccc2)CO

InChI:
InChI=1S/C20H25N2O/c1-3-12-10-22(2)18-9-15-13-6-4-5-7-17(13)21-20(15)19(22)8-14(12)16(18)11-23/h3-7,14,16,18-19,21,23H,8-11H2,1-2H3/q+1/b12-3-/t14-,16+,18-,19-,22+/m0/s1

InChIKey:
KRTATNOTKFNEFT-GXFHUVTISA-N

DeepSMILES:
C/C=C/C[N@+]C)[C@@H][C@@H][C@H]/6C[C@H]6ccC8)cc[nH]5)cccc6)))))))))))CO

Functional groups:
C/C=C(/C)C, CO, C[N@+](C)(C)C, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2C3Cc4c([nH]c5ccccc45)C2CC1C3

Scaffold Graph/Node level:
CC1CN2C3CC1CC2C1NC2CCCCC2C1C3

Scaffold Graph level:
CC1CC2C3CC1CC2C1CC2CCCCC2C1C3

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Macroline alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.959

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Chemical structure download