Summary

IMPPAT Phytochemical identifier: IMPHY012859

Phytochemical name: Villalstonine

Synonymous chemical names:
villalstonine

External chemical identifiers:
CID:5476353

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Chemical structure information

SMILES:
COC(=O)C1C2CC3C45N1c1ccccc1C5(CCN3C/C/2=CC)CC1C(O4)(C)OCC2C1CC1N(C2Cc2c1n(C)c1c2cccc1)C

InChI:
InChI=1S/C41H48N4O4/c1-6-23-21-44-16-15-40-20-30-26-17-34-36-27(24-11-7-9-13-31(24)43(36)4)18-33(42(34)3)28(26)22-48-39(30,2)49-41(40)35(44)19-25(23)37(38(46)47-5)45(41)32-14-10-8-12-29(32)40/h6-14,25-26,28,30,33-35,37H,15-22H2,1-5H3/b23-6+

InChIKey:
XXNYZYBYNFRERU-TXNBCWFRSA-N

DeepSMILES:
COC=O)CCCCCN6cccccc6C9CCN%13C/C/%17=CC)))))))CCCO%13)C)OCCC6CCNC6Ccc6nC)cc5cccc6)))))))))))C

Functional groups:
C/C=C(/C)C, CN(C)C, COC(C)=O, cN(C)C(C)(C)OC(C)(C)OC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1CN2CCC34CC5C(OCC6C7Cc8c([nH]c9ccccc89)C(CC65)N7)OC35C2CC1CN5c1ccccc14

Scaffold Graph/Node level:
CC1CN2CCC34CC5C(OCC6C7CC8C9CCCCC9NC8C(CC65)N7)OC35C2CC1CN5C1CCCCC14

Scaffold Graph level:
CC1CC2CCC34CC5C(CCC6C7CC(CC65)C5CC6CCCCC6C5C7)CC35C2CC1CC5C1CCCCC14

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Pleiocarpaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 1.77

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Chemical structure download