Summary

IMPPAT Phytochemical identifier: IMPHY000724

Phytochemical name: Acetylgitaloxin

Synonymous chemical names:
acetylgitaloxin, acetylgitaloxins

External chemical identifiers:
CID:46173821, ZINC:ZINC000255220419

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Chemical structure information

SMILES:
O=CO[C@H]1C[C@]2([C@]([C@H]1C1=CC(=O)OC1)(C)CC[C@H]1[C@H]2CC[C@H]2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O[C@H]1C[C@H](OC(=O)C)[C@@H]([C@H](O1)C)O)O

InChI:
InChI=1S/C44H66O16/c1-21-39(50)32(57-24(4)46)17-37(54-21)60-41-23(3)56-36(16-31(41)48)59-40-22(2)55-35(15-30(40)47)58-27-9-11-42(5)26(14-27)7-8-29-28(42)10-12-43(6)38(25-13-34(49)52-19-25)33(53-20-45)18-44(29,43)51/h13,20-23,26-33,35-41,47-48,50-51H,7-12,14-19H2,1-6H3/t21-,22-,23-,26-,27+,28+,29-,30+,31+,32+,33+,35+,36+,37+,38+,39-,40-,41-,42+,43-,44+/m1/s1

InChIKey:
IWYJZMJWGNUJBE-NUOBOPNQSA-N

DeepSMILES:
O=CO[C@H]C[C@][C@][C@H]5C=CC=O)OC5))))))C)CC[C@H][C@H]6CC[C@H][C@]6C)CC[C@@H]C6)O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]O)[C@@H][C@H]O6)C))O[C@H]C[C@H]OC=O)C)))[C@@H][C@H]O6)C))O))))))))))))))))))))))))))))O

Functional groups:
CC(=O)OC, CC1=CC(=O)OC1, CO, COC=O, C[C@H](OC)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph/Node level:
OC1CC(C2CCC3C2CCC2C4CCC(OC5CCC(OC6CCC(OC7CCCCO7)CO6)CO5)CC4CCC23)CO1

Scaffold Graph level:
CC1CCC(C2CCC3C2CCC2C4CCC(CC5CCC(CC6CCC(CC7CCCCC7)CC6)CC5)CC4CCC23)C1

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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: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cardenolides

NP-Likeness score: 2.296

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Chemical structure download