Summary

IMPPAT Phytochemical identifier: IMPHY008716

Phytochemical name: Germitrine

Synonymous chemical names:
germitrine

External chemical identifiers:
CID:90479349, ZINC:ZINC000255209415, FDASRS:U1G91M951M

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Chemical structure information

SMILES:
CC[C@H](C(=O)O[C@H]1[C@H](O)[C@H]2[C@H]([C@H]3[C@]1(O)[C@@H]1[C@H](OC(=O)C)C[C@H]4[C@]5([C@]1(C3)O[C@@]4(O)[C@H](CC5)OC(=O)[C@](CC)(O)C)C)CN1[C@H]([C@@]2(C)O)CC[C@@H](C1)C)C

InChI:
InChI=1S/C39H61NO12/c1-9-20(4)32(43)51-31-29(42)28-22(18-40-17-19(3)11-12-26(40)36(28,8)46)23-16-37-30(38(23,31)47)24(49-21(5)41)15-25-34(37,6)14-13-27(39(25,48)52-37)50-33(44)35(7,45)10-2/h19-20,22-31,42,45-48H,9-18H2,1-8H3/t19-,20+,22-,23-,24+,25-,26-,27-,28+,29+,30+,31-,34-,35-,36+,37+,38-,39+/m0/s1

InChIKey:
FLFCQWMYNRYARR-WBIXJPJDSA-N

DeepSMILES:
CC[C@H]C=O)O[C@H][C@H]O)[C@H][C@H][C@H][C@]6O)[C@@H][C@H]OC=O)C)))C[C@H][C@][C@]6C9)O[C@@]5O)[C@H]CC7))OC=O)[C@]CC))O)C))))))))C))))))))CN[C@H][C@@]6C)O))CC[C@@H]C6)C)))))))))))))C

Functional groups:
CC(=O)OC, CN(C)C, CO, COC(C)=O, C[C@@](C)(O)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph/Node level:
C1CCN2CC3C(CCC4C3CC35OC6CCCC3C6CCC45)CC2C1

Scaffold Graph level:
C1CCC2CC3C(CCC4C3CC35CC6CCCC3C6CCC45)CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroidal alkaloids

NP Classifier Biosynthetic pathway: Alkaloids, Terpenoids

NP Classifier Superclass: Pseudoalkaloids

NP Classifier Class: Steroidal alkaloids

NP-Likeness score: 2.973

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Chemical structure download