Summary

IMPPAT Phytochemical identifier: IMPHY014181

Phytochemical name: 16alpha-Acetoxyhyoscyamilactol

Synonymous chemical names:
16alpha-acetoxyhyoscyamilactol

External chemical identifiers:
CID:10530261, ZINC:ZINC000136464083

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C[C@@H]2[C@]([C@H]1[C@@H]([C@H]1O[C@@H](O)[C@@]3([C@@](C1)(C)O3)C)C)(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O

InChI:
InChI=1S/C30H42O8/c1-14(19-13-27(4)29(6,38-27)25(33)36-19)22-18(35-15(2)31)12-17-21-16(9-11-26(17,22)3)28(5)20(32)8-7-10-30(28,34)24-23(21)37-24/h7-8,14,16-19,21-25,33-34H,9-13H2,1-6H3/t14-,16+,17+,18-,19+,21-,22+,23+,24+,25-,26+,27+,28+,29-,30+/m1/s1

InChIKey:
CFDVWBPMGZMVQC-XEYZXMDGSA-N

DeepSMILES:
CC=O)O[C@@H]C[C@@H][C@][C@H]5[C@@H][C@H]O[C@@H]O)[C@@][C@@]C6)C)O3))C)))))C)))C)CC[C@H][C@H]6[C@@H]O[C@@H]3[C@@][C@]7C)C=O)C=CC6)))))O

Functional groups:
CC(=O)OC, CC=CC(C)=O, CO, C[C@@H]1O[C@@H]1C, C[C@]12CCO[C@@H](O)[C@@]1(C)O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12

Scaffold Graph/Node level:
OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6CO5)C4CCC3C12

Scaffold Graph level:
CC1CCCC2C3CC3C3C4CCC(CC5CCC6CC6C5)C4CCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Fatty acyls

ClassyFire Subclass: Eicosanoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Ergostane steroids

NP-Likeness score: 3.563

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Chemical structure download