Summary

IMPPAT Phytochemical identifier: IMPHY010024

Phytochemical name: Daturalactone 4

Synonymous chemical names:
daturalactone-4

External chemical identifiers:
CID:21672218

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Chemical structure information

SMILES:
C[C@@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@@H]2O[C@@H]2[C@@]2([C@]1(C)C(=O)C=CC2)O)[C@@H]1OC(=O)[C@@]2([C@@](C1)(C)O2)C

InChI:
InChI=1S/C28H38O6/c1-14(18-13-25(3)27(5,34-25)23(30)32-18)15-8-9-16-20-17(10-12-24(15,16)2)26(4)19(29)7-6-11-28(26,31)22-21(20)33-22/h6-7,14-18,20-22,31H,8-13H2,1-5H3/t14-,15+,16-,17-,18+,20-,21-,22-,24+,25-,26-,27+,28-/m0/s1

InChIKey:
HMAKYIOVUKVWAW-KIEDGMJVSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OC(CC2CCC3C2CCC2C4C(=O)C=CCC4C4OC4C32)CC2OC12

Scaffold Graph/Node level:
OC1CCCC2C3OC3C3C4CCC(CC5CC6OC6C(O)O5)C4CCC3C12

Scaffold Graph level:
CC1CC(CC2CCC3C2CCC2C4C(C)CCCC4C4CC4C32)CC2CC12

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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: Ergostane steroids

NP-Likeness score: 3.352

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Chemical structure download