Summary

IMPPAT Phytochemical identifier: IMPHY001965

Phytochemical name: 1,24-Tetracosanediol diferulate

Synonymous chemical names:
1,24-tetracosanediol diferulate

External chemical identifiers:
CID:11967021, ChEMBL:CHEMBL443415, ZINC:ZINC000049823113

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)/C=C/c2ccc(c(c2)OC)O)ccc1O

InChI:
InChI=1S/C44H66O8/c1-49-41-35-37(25-29-39(41)45)27-31-43(47)51-33-23-21-19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20-22-24-34-52-44(48)32-28-38-26-30-40(46)42(36-38)50-2/h25-32,35-36,45-46H,3-24,33-34H2,1-2H3/b31-27+,32-28+

InChIKey:
JVYGWGTXGGTEAZ-WWQQVGJXSA-N

DeepSMILES:
COccc/C=C/C=O)OCCCCCCCCCCCCCCCCCCCCCCCCOC=O)/C=C/cccccc6)OC)))O)))))))))))))))))))))))))))))))))))))ccc6O

Functional groups:
c/C=C/C(=O)OC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(=O)C=Cc1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OCCCCCCCCCCCCCCCCCCCCCCCCOC(O)CCC1CCCCC1

Scaffold Graph level:
CC(CCCCCCCCCCCCCCCCCCCCCCCCCCC(C)CCC1CCCCC1)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Cinnamic acids and derivatives

ClassyFire Subclass: Hydroxycinnamic acids and derivatives

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.268

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Chemical structure download