Summary

IMPPAT Phytochemical identifier: IMPHY010226

Phytochemical name: (1S,2R,3R,4S,5S,6S,8R,9S,10S,13S,16S,17R,18S)-11-ethyl-6,8,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecane-4,9,16-triol

Synonymous chemical names:
deltatsine

External chemical identifiers:
CID:101631696, ZINC:ZINC000095910391

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Chemical structure information

SMILES:
COC[C@]12CC[C@@H]([C@@]34[C@@H]2[C@H](OC)[C@]([C@H]3N(C1)CC)(O)[C@@]1([C@@H]2[C@H]4C[C@@H]([C@@H]2O)[C@H](C1)OC)OC)O

InChI:
InChI=1S/C25H41NO7/c1-6-26-11-22(12-30-2)8-7-16(27)24-14-9-13-15(31-3)10-23(33-5,17(14)18(13)28)25(29,21(24)26)20(32-4)19(22)24/h13-21,27-29H,6-12H2,1-5H3/t13-,14-,15+,16+,17-,18+,19-,20+,21+,22+,23-,24+,25-/m1/s1

InChIKey:
ZUMVRGDGUZROMJ-DIZROUMASA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]OC))[C@][C@H]5NC%11)CC))))O)[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))OC)))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph/Node level:
C1CC2CNC3C4CC2C3(C1)C1CC2CCC4C1C2

Scaffold Graph level:
C1CC2CCC3C4CC2C3(C1)C1CC2CCC4C1C2

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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: 3.719

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Chemical structure download