Summary

IMPPAT Phytochemical identifier: IMPHY012694

Phytochemical name: Psychotrin

Synonymous chemical names:
psychotrin

External chemical identifiers:
CID:3496498, MolPort-021-804-612

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Chemical structure information

SMILES:
CCC1CN2CCc3c(C2CC1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC

InChI:
InChI=1S/C28H36N2O4/c1-5-17-16-30-9-7-19-13-27(33-3)28(34-4)15-22(19)24(30)11-20(17)10-23-21-14-26(32-2)25(31)12-18(21)6-8-29-23/h12-15,17,20,24,31H,5-11,16H2,1-4H3

InChIKey:
NCALAYAMQHIWMN-UHFFFAOYSA-N

DeepSMILES:
CCCCNCCccC6CC%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC

Functional groups:
CN(C)C, cC(C)=NC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN=C2CC1CCN2CCc3ccccc3C2C1

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Emetine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.104

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Chemical structure download