Summary

IMPPAT Phytochemical identifier: IMPHY000421

Phytochemical name: bismorphine A

Synonymous chemical names:
bismorphine a

External chemical identifiers:
CID:101016063, ZINC:ZINC000255203127

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Chemical structure information

SMILES:
CN1CC[C@@]23[C@@H]4[C@H]1Cc1c3c(O[C@H]2[C@H](C=C4)O)c(cc1c1cc(O)c2c3c1C[C@H]1N(C)CC[C@@]43[C@H]1C=C[C@@H]([C@@H]4O2)O)O

InChI:
InChI=1S/C34H36N2O6/c1-35-9-7-33-19-3-5-23(37)31(33)41-29-25(39)13-15(17(27(29)33)11-21(19)35)16-14-26(40)30-28-18(16)12-22-20-4-6-24(38)32(42-30)34(20,28)8-10-36(22)2/h3-6,13-14,19-24,31-32,37-40H,7-12H2,1-2H3/t19-,20-,21+,22+,23-,24-,31-,32-,33-,34-/m0/s1

InChIKey:
CPYIEKQJQMBWIB-SQILNHJXSA-N

DeepSMILES:
CNCC[C@][C@@H][C@H]6Ccc6cO[C@H]9[C@H]C=C%11))O))))ccc6cccO)ccc6C[C@H]NC)CC[C@]8[C@H]6C=C[C@@H][C@@H]6O%15))O)))))))))))))))))))O

Functional groups:
CC=CC, CN(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3Cc4c(-c5ccc6c7c5CC5NCCC78C(CC=CC58)O6)ccc5c4C2(CCN3)C(C1)O5

Scaffold Graph/Node level:
C1CC2OC3CCC(C4CCC5OC6CCCC7C8CC4C5C67CCN8)C4CC5NCCC2(C5C1)C34

Scaffold Graph level:
C1CC2CC3CCC(C4CCC5CC6CCCC7C8CCCC67C5C4C8)C4CC5CCCC2(C5C1)C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Morphinan alkaloids

NP-Likeness score: 1.367

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Chemical structure download