Summary

IMPPAT Phytochemical identifier: IMPHY012727

Phytochemical name: Eschscholtzxanthin

Synonymous chemical names:
eschscholtzxanthin

External chemical identifiers:
CID:5281237, ChEBI:4851, ZINC:ZINC000030726543, SureChEMBL:SCHEMBL1463072

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Chemical structure information

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

InChI:
InChI=1S/C40H54O2/c1-29(17-13-19-31(3)21-23-37-33(5)25-35(41)27-39(37,7)8)15-11-12-16-30(2)18-14-20-32(4)22-24-38-34(6)26-36(42)28-40(38,9)10/h11-26,35-36,41-42H,27-28H2,1-10H3/b15-11+,16-12+,19-13+,20-14+,29-17+,30-18+,31-21+,32-22+,37-23-,38-24-/t35-,36-/m1/s1

InChIKey:
DHHWDJUUTBWANN-WUEUEEBUSA-N

DeepSMILES:
C/C=CC=CC=CC=CC=C[C@H]CC6C)C)))O)))C)))))C)))))/C=C/C=C/C=C/C=C/C=C/C=C/C=C[C@H]CC/6C)C)))O)))C)))))/C)))))/C

Functional groups:
CC(=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)=CC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C(C=CC=CC=CC=CC=C1C=CCCC1)=CC=CC=CC=CC=C1C=CCCC1

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: 1.12

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Chemical structure download