Summary

IMPPAT Phytochemical identifier: IMPHY011255

Phytochemical name: Acidissiminin epoxide

Synonymous chemical names:
acidissiminin epoxide, severine palmitate

External chemical identifiers:
CID:102275987

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC(/C(=C/COc1ccc(cc1)CCNC(=O)c1ccccc1)/C)CC1OC1(C)C

InChI:
InChI=1S/C43H65NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-25-41(45)48-39(34-40-43(3,4)49-40)35(2)31-33-47-38-28-26-36(27-29-38)30-32-44-42(46)37-23-20-19-21-24-37/h19-21,23-24,26-29,31,39-40H,5-18,22,25,30,32-34H2,1-4H3,(H,44,46)/b35-31+

InChIKey:
HFHPIKRMXPBEKX-JSLDZMDGSA-N

DeepSMILES:
CCCCCCCCCCCCCCCCCC=O)OC/C=C/COcccccc6))CCNC=O)cccccc6)))))))))))))))))/C))CCOC3C)C

Functional groups:
C/C=C(/C)C, CC1OC1(C)C, COC(C)=O, cC(=O)NC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NCCc1ccc(OCC=CCCC2CO2)cc1)c1ccccc1

Scaffold Graph/Node level:
OC(NCCC1CCC(OCCCCCC2CO2)CC1)C1CCCCC1

Scaffold Graph level:
CC(CCCC1CCC(CCCCCCC2CC2)CC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP-Likeness score: 0.587

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Chemical structure download