Summary

IMPPAT Phytochemical identifier: IMPHY000808

Phytochemical name: Eschscholtzxanthone

Synonymous chemical names:
eschscholtzxanthone

External chemical identifiers:
CID:16061205, ZINC:ZINC000102192049, SureChEMBL:SCHEMBL983166

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Chemical structure information

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

InChI:
InChI=1S/C40H52O2/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/h11-26,35,41H,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-/m1/s1

InChIKey:
GDALYDGIVMUXTI-AKBIDAKBSA-N

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

Functional groups:
CC(=CC)/C(C)=CC=C(C)C=CC=C(C)C=CC=CC(C)=CC=CC(C)=CC=C1CCC(=O)C=C1C, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=CC=CC=CC=CC=CC=CC=CC=CC=CC=C2C=CCCC2)CC1

Scaffold Graph/Node level:
OC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1

Scaffold Graph level:
CC1CCC(CCCCCCCCCCCCCCCCCCC2CCCCC2)CC1

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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: 1.46

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Chemical structure download