Summary

IMPPAT Phytochemical identifier: IMPHY010529

Phytochemical name: [(1S,2R,3R,4S,5R,6S,8R,9S,10S,13R,16S,17S,18S)-8,9-dihydroxy-4,6,16,18-tetramethoxy-12-oxo-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-13-yl]methyl 2-[(3S)-3-methyl-2,5-dioxopyrrolidin-1-yl

Synonymous chemical names:
zaliline

External chemical identifiers:
CID:101631702, ZINC:ZINC000084923897

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Chemical structure information

SMILES:
CO[C@H]1C[C@@]2(O)[C@H]3[C@H]([C@@H]1C[C@H]3[C@@]13[C@H]4[C@]2(O)[C@@H](OC)[C@@H]1[C@](C(=O)N4)(CC[C@@H]3OC)COC(=O)c1ccccc1N1C(=O)C[C@@H](C1=O)C)OC

InChI:
InChI=1S/C35H44N2O11/c1-16-12-23(38)37(28(16)39)20-9-7-6-8-17(20)29(40)48-15-32-11-10-22(45-3)34-19-13-18-21(44-2)14-33(42,24(19)25(18)46-4)35(43,27(47-5)26(32)34)30(34)36-31(32)41/h6-9,16,18-19,21-22,24-27,30,42-43H,10-15H2,1-5H3,(H,36,41)/t16-,18+,19+,21-,22-,24+,25-,26+,27-,30-,32-,33+,34-,35+/m0/s1

InChIKey:
WSFIYJSHRVUTRA-MTGFEDCLSA-N

DeepSMILES:
CO[C@H]C[C@@]O)[C@H][C@H][C@@H]6C[C@H]5[C@@][C@H][C@]9O)[C@@H]OC))[C@@H]5[C@]C=O)N7))CC[C@@H]9OC)))))COC=O)cccccc6NC=O)C[C@@H]C5=O))C)))))))))))))))))))))))OC

Functional groups:
CNC(C)=O, CO, COC, cC(=O)OC, cN1C(=O)CCC1=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2=O)c1ccccc1N1C(=O)CCC1=O

Scaffold Graph/Node level:
OC(OCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4NC2O)C1CCCCC1N1C(O)CCC1O

Scaffold Graph level:
CC(CCC12CCCC34C5CC6CCC(C5C6)C(CC13)C4CC2C)C1CCCCC1C1C(C)CCC1C

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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: 2.424

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Chemical structure download