Summary

IMPPAT Phytochemical identifier: IMPHY008110

Phytochemical name: Euphorbol hexacosanoate

Synonymous chemical names:
euphorbol hexacosanoate

External chemical identifiers:
CID:101280172

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC1=C2CC[C@@]2([C@]1(C)CC[C@H]2[C@H](CCC(=C)C(C)C)C)C)C

InChI:
InChI=1S/C57H102O2/c1-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-53(58)59-52-41-42-55(8)49-40-44-56(9)48(47(5)36-35-46(4)45(2)3)39-43-57(56,10)50(49)37-38-51(55)54(52,6)7/h45,47-48,51-52H,4,11-44H2,1-3,5-10H3/t47-,48-,51-,52-,55+,56-,57+/m0/s1

InChIKey:
DCVYKZDCAVEJHM-CXDUWYADSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCCCCCCCCCC=O)O[C@H]CC[C@][C@H]C6C)C))CCC=C6CC[C@@][C@]6C)CC[C@H]5[C@H]CCC=C)CC)C)))))C))))))C)))))))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CCC2C3=C(CCC2C1)C1CCCC1CC3

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

Scaffold Graph level:
C1CCC2C(C1)CCC1C3CCCC3CCC21

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Lanostane, Tirucallane and Euphane triterpenoids

NP-Likeness score: 1.943

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Chemical structure download