Summary

IMPPAT Phytochemical identifier: IMPHY000062

Phytochemical name: bismorphine B

Synonymous chemical names:
bismorphine b

External chemical identifiers:
CID:10907908, ZINC:ZINC000137030325

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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(cc1Oc1ccc2c3c1O[C@@H]1[C@@]43CCN([C@H](C2)[C@@H]4C=C[C@@H]1O)C)O

InChI:
InChI=1S/C34H36N2O6/c1-35-11-9-33-18-4-6-22(37)31(33)42-30-25(8-3-16(27(30)33)13-20(18)35)40-26-15-24(39)29-28-17(26)14-21-19-5-7-23(38)32(41-29)34(19,28)10-12-36(21)2/h3-8,15,18-23,31-32,37-39H,9-14H2,1-2H3/t18-,19-,20+,21+,22-,23-,31-,32-,33-,34-/m0/s1

InChIKey:
NPUAGQSOGDMMPN-GVXQIZHASA-N

DeepSMILES:
CNCC[C@][C@@H][C@H]6Ccc6cO[C@H]9[C@H]C=C%11))O))))ccc6Occcccc6O[C@@H][C@]5CCN[C@H]C%11)[C@@H]6C=C[C@@H]%10O))))))C))))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C3Cc4c(Oc5ccc6c7c5OC5CC=CC8C(C6)NCCC758)ccc5c4C2(CCN3)C(C1)O5

Scaffold Graph/Node level:
C1CC2OC3CCC(OC4CCC5CC6NCCC78C(CCCC67)OC4C58)C4CC5NCCC2(C5C1)C34

Scaffold Graph level:
C1CC2CC3CCC(CC4CCC5CC6CCCC78C(CCCC67)CC4C58)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: 1.462

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Chemical structure download