Summary

IMPPAT Phytochemical identifier: IMPHY005557

Phytochemical name: Casimiroedine

Synonymous chemical names:
casimiroedine

External chemical identifiers:
CID:5281818, ChEBI:3451, ZINC:ZINC000004098773, FDASRS:577E0U1P0H

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](n2cnc(c2)CCN(C(=O)/C=C/c2ccccc2)C)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H27N3O6/c1-23(17(26)8-7-14-5-3-2-4-6-14)10-9-15-11-24(13-22-15)21-20(29)19(28)18(27)16(12-25)30-21/h2-8,11,13,16,18-21,25,27-29H,9-10,12H2,1H3/b8-7+/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
CSFQQZOIHVWGMN-BBAXEOEJSA-N

DeepSMILES:
OC[C@H]O[C@@H]ncncc5)CCNC=O)/C=C/cccccc6)))))))))C))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC, c/C=C/C(=O)N(C)C, cn(c)C, cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCc1cn(C2CCCCO2)cn1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCC1CN(C2CCCCO2)CN1

Scaffold Graph level:
CC(CCCC1CCC(C2CCCCC2)C1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP-Likeness score: 0.381

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Chemical structure download