Summary

IMPPAT Phytochemical identifier: IMPHY004618

Phytochemical name: Physalien

Synonymous chemical names:
physalien, zeaxanthin dipalmitate

External chemical identifiers:
CID:5281250, ChEMBL:CHEMBL2359253, ChEBI:8183, FDASRS:570944I2YB, SureChEMBL:SCHEMBL21519, MolPort-006-111-051

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Chemical structure information

SMILES:
CCCCCCCCCCCCCCCC(=O)O[C@@H]1CC(=C(C(C1)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C1=C(C)C[C@H](CC1(C)C)OC(=O)CCCCCCCCCCCCCCC)C)C)/C)/C)C

InChI:
InChI=1S/C72H116O4/c1-13-15-17-19-21-23-25-27-29-31-33-35-37-49-69(73)75-65-55-63(7)67(71(9,10)57-65)53-51-61(5)47-41-45-59(3)43-39-40-44-60(4)46-42-48-62(6)52-54-68-64(8)56-66(58-72(68,11)12)76-70(74)50-38-36-34-32-30-28-26-24-22-20-18-16-14-2/h39-48,51-54,65-66H,13-38,49-50,55-58H2,1-12H3/b40-39+,45-41+,46-42+,53-51+,54-52+,59-43+,60-44+,61-47+,62-48+/t65-,66-/m1/s1

InChIKey:
XACHQDDXHDTRLX-XLVVAOPESA-N

DeepSMILES:
CCCCCCCCCCCCCCCC=O)O[C@@H]CC=CCC6)C)C))/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=C/C=CC)C[C@H]CC6C)C)))OC=O)CCCCCCCCCCCCCCC)))))))))))))))))))))))C)))))C))))))/C)))))/C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(=CC=CC=CC=CC=CC1=CCCCC1)C=CC=CC=CC=CC1=CCCCC1

Scaffold Graph/Node level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

Scaffold Graph level:
C(CCCCCCCCCC1CCCCC1)CCCCCCCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Tetraterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Carotenoids (C40)

NP Classifier Class: Carotenoids (C40, β-β)

NP-Likeness score: 0.766

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Chemical structure download