Summary

IMPPAT Phytochemical identifier: IMPHY001693

Phytochemical name: Somniferine

Synonymous chemical names:
somniferine, somniferine+

External chemical identifiers:
CID:14106343, ZINC:ZINC000095619957

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Chemical structure information

SMILES:
COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N([C@@H](C3)C2=C[C@@]3(O)[C@H]4Cc5c6[C@]3([C@H](C2=O)Oc6c(O)cc5)CCN4C)C)ccc1OC

InChI:
InChI=1S/C36H36N2O7/c1-37-12-11-35-28-18-5-8-23(39)30(28)44-33(35)29(40)19(15-36(35,41)26(37)14-18)22-16-34-20-7-10-25(43-4)32(34)45-31-24(42-3)9-6-17(27(31)34)13-21(20)38(22)2/h5-10,15,21-22,26,32-33,39,41H,11-14,16H2,1-4H3/t21-,22+,26-,32+,33+,34+,35+,36-/m1/s1

InChIKey:
JQGBUIZIHWUPHT-CSVNJIPGSA-N

DeepSMILES:
COC=CC=C[C@][C@H]6Occ5cC[C@H]9N[C@@H]C%11)C=C[C@@]O)[C@H]Ccc[C@]6[C@H]C%10=O))Oc5cO)cc9))))))CCN8C)))))))))))))C))))ccc6OC

Functional groups:
CC=C(C)C(C)=O, CN(C)C, CO, COC1=CC=C(C)CC1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(C2CC34C5=CC=CC3Oc3cccc(c34)CC5N2)=CC2C3Cc4cccc5c4C2(CCN3)C1O5

Scaffold Graph/Node level:
OC1C(C2CC34C5CCCC3C(CC3CCCC(O5)C34)N2)CC2C3CC4CCCC5OC1C2(CCN3)C45

Scaffold Graph level:
CC1C(C2CC3CC4CCCC5CC6CCCC3C6(C2)C45)CC2C3CCCC24C1CC1CCCC(C3)C14

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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: 1.682

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Chemical structure download