Summary

IMPPAT Phytochemical identifier: IMPHY007902

Phytochemical name: Delbrunine

Synonymous chemical names:
delbrunine

External chemical identifiers:
CID:101986490, ZINC:ZINC000095910382

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]2([C@H]3N(C1)CC)OCO[C@@]12[C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)O

InChI:
InChI=1S/C25H39NO7/c1-5-26-10-22(11-29-2)7-6-16(27)24-14-8-13-15(30-3)9-23(17(14)18(13)28)25(21(24)26,33-12-32-23)20(31-4)19(22)24/h13-21,27-28H,5-12H2,1-4H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1

InChIKey:
MSIFWQXGXCPJTR-DIZROUMASA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))OCO[C@]5[C@@H][C@H]%10C[C@@H][C@@H]5O))[C@H]C7)OC)))))))))))))))O

Functional groups:
C1OCCO1, CN(C)C, CO, COC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph/Node level:
C1CC2CNC3C4(C1)C2CC31OCOC12CCC1CC4C2C1

Scaffold Graph level:
C1CC2CCC3C4(C1)C2CC31CCCC12CCC1CC4C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Terpenoid alkaloids

NP-Likeness score: 3.676

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Chemical structure download