Summary

IMPPAT Phytochemical identifier: IMPHY012208

Phytochemical name: Psychotrine dihydrogen oxalate

Synonymous chemical names:
psychotrine dihydrogen oxalate

External chemical identifiers:
CID:65379

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Chemical structure information

SMILES:
OC(=O)C(=O)O.CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1CC1=NCCc2c1cc(OC)c(c2)O)cc(c(c3)OC)OC

InChI:
InChI=1S/C28H36N2O4.C2H2O4/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;3-1(4)2(5)6/h12-15,17,20,24,31H,5-11,16H2,1-4H3;(H,3,4)(H,5,6)/t17-,20-,24-;/m0./s1

InChIKey:
LDPBSCQIEPAWML-TWAIVCOHSA-N

DeepSMILES:
OC=O)C=O)O.CC[C@H]CNCCcc[C@@H]6C[C@@H]%10CC=NCCcc6ccOC))cc6)O))))))))))))))cccc6)OC)))OC

Functional groups:
CN(C)C, O=C(O)C(=O)O, 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: 0.979

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Chemical structure download