Summary

IMPPAT Phytochemical identifier: IMPHY008710

Phytochemical name: 3alpha-17alpha-Cinchophylline

Synonymous chemical names:
3α, 17α-cinchophylline

External chemical identifiers:
CID:76326662, ChEMBL:CHEMBL2262844, ZINC:ZINC000098082791

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Chemical structure information

SMILES:
C=C[C@H]1CN2CCc3c([C@@H]2C[C@@H]1C[C@H]1NCCc2c1[nH]c1c2c(OC)ccc1)[nH]c1c3cccc1

InChI:
InChI=1S/C30H34N4O/c1-3-18-17-34-14-12-21-20-7-4-5-8-23(20)32-30(21)26(34)16-19(18)15-25-29-22(11-13-31-25)28-24(33-29)9-6-10-27(28)35-2/h3-10,18-19,25-26,31-33H,1,11-17H2,2H3/t18-,19-,25+,26-/m0/s1

InChIKey:
ZOSNISAWXLHCSM-CBJYTOFKSA-N

DeepSMILES:
C=C[C@H]CNCCcc[C@@H]6C[C@@H]%10C[C@H]NCCcc6[nH]cc5cOC))ccc6)))))))))))))))))[nH]cc5cccc6

Functional groups:
C=CC, CN(C)C, CNC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c3c([nH]c2c1)C(CC1CCN2CCc4c([nH]c5ccccc45)C2C1)NCC3

Scaffold Graph/Node level:
C1CCC2C(C1)NC1C(CC3CCN4CCC5C6CCCCC6NC5C4C3)NCCC21

Scaffold Graph level:
C1CCC2C(C1)CC1C(CC3CCC4CCC5C6CCCCC6CC5C4C3)CCCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids, Corynanthe type

NP-Likeness score: 1.214

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Chemical structure download