Summary

IMPPAT Phytochemical identifier: IMPHY010430

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

Synonymous chemical names:
senbusine a, senbusine-a

External chemical identifiers:
CID:100930481

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Chemical structure information

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

InChI:
InChI=1S/C23H37NO6/c1-4-24-9-21(10-29-2)6-5-14(25)23-12-7-11-13(30-3)8-22(28,15(12)17(11)26)16(20(23)24)18(27)19(21)23/h11-20,25-28H,4-10H2,1-3H3/t11-,12-,13+,14+,15-,16+,17+,18-,19-,20-,21+,22-,23+/m1/s1

InChIKey:
FNRMXORIKJLSGX-IXNKIKKASA-N

DeepSMILES:
COC[C@@]CC[C@@H][C@@][C@@H]6[C@H]O)[C@@H][C@H]5NC%11)CC))))[C@@][C@@H][C@H]7C[C@@H][C@@H]5O))[C@H]C7)OC)))))))O))))))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: 3.613

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Chemical structure download