Summary

IMPPAT Phytochemical identifier: IMPHY013260

Phytochemical name: Campest-4-en-3,6-dione

Synonymous chemical names:
campest-4-en-3,6-dione

External chemical identifiers:
CID:15541631, ZINC:ZINC000118937312

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Chemical structure information

SMILES:
CC([C@@H](CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC(=O)C2=CC(=O)CC[C@]12C)C)C)C

InChI:
InChI=1S/C28H44O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24H,7-14,16H2,1-6H3/t18-,19-,21+,22-,23+,24+,27-,28-/m1/s1

InChIKey:
HYALICAWDSDCPS-XRZCKZFASA-N

DeepSMILES:
CC[C@@H]CC[C@H][C@H]CC[C@@H][C@]5C)CC[C@H][C@H]6CC=O)C=CC=O)CC[C@]%106C))))))))))))))))))C))))C))C

Functional groups:
CC(=O)C=C(C)C(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(=O)CC3C4CCCC4CCC3C2CC1

Scaffold Graph/Node level:
OC1CCC2C(C1)C(O)CC1C3CCCC3CCC21

Scaffold Graph level:
CC1CCC2C(C1)C(C)CC1C3CCCC3CCC21

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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: Ergostane steroids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Steroids

NP Classifier Class: Cholestane steroids, Ergostane steroids

NP-Likeness score: 2.495

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Chemical structure download