Summary

IMPPAT Phytochemical identifier: IMPHY002111

Phytochemical name: Catharine

Synonymous chemical names:
catharine

External chemical identifiers:
CID:11953924, ChEBI:3470, ZINC:ZINC000095630246

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Chemical structure information

SMILES:
O=CN1CCc2c3ccccc3[nH]c2[C@@](CC(=O)C/C(=C1)/CC)(C(=O)OC)c1cc2c(cc1OC)N([C@@H]1[C@@]32CCN2[C@H]3[C@@](CC)(C=CC2)[C@H]([C@]1(O)C(=O)OC)OC(=O)C)C

InChI:
InChI=1S/C46H54N4O10/c1-8-28-21-29(53)24-45(41(54)58-6,37-31(15-19-49(25-28)26-51)30-13-10-11-14-34(30)47-37)33-22-32-35(23-36(33)57-5)48(4)39-44(32)17-20-50-18-12-16-43(9-2,38(44)50)40(60-27(3)52)46(39,56)42(55)59-7/h10-14,16,22-23,25-26,38-40,47,56H,8-9,15,17-21,24H2,1-7H3/b28-25-/t38-,39+,40+,43+,44+,45-,46-/m0/s1

InChIKey:
KLFYPJRLOIHTCM-CIJHUGPSSA-N

DeepSMILES:
O=CNCCccccccc6[nH]c9[C@@]CC=O)C/C=C%18)/CC))))))C=O)OC)))cccccc6OC))))N[C@@H][C@]5CCN[C@H]5[C@@]CC))C=CC6)))[C@H][C@]9O)C=O)OC))))OC=O)C)))))))))))C

Functional groups:
C/C(C)=CN(C)C=O, CC(=O)OC, CC(C)=O, CC=CC, CN(C)C, CO, COC(C)=O, cN(C)C, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC=CNCCc2c([nH]c3ccccc23)C(c2ccc3c(c2)C24CCN5CC=CC(CCC2N3)C54)C1

Scaffold Graph/Node level:
OC1CCCNCCC2C3CCCCC3NC2C(C2CCC3NC4CCC5CCCN6CCC4(C3C2)C56)C1

Scaffold Graph level:
CC1CCCCCCC2C3CCCCC3CC2C(C2CCC3CC4CCC5CCCC6CCC4(C3C2)C56)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Plumeran-type alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Aspidosperma type

NP-Likeness score: 1.455

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Chemical structure download