U.S. Department of Health & Human Services Divider Arrow National Institutes of Health Divider Arrow NCATS

Details

Stereochemistry UNKNOWN
Molecular Formula C25H28O5
Molecular Weight 408.4868
Optical Activity ( + / - )
Defined Stereocenters 0 / 1
E/Z Centers 2
Charge 0

SHOW SMILES / InChI
Structure of XANTHOANGELOL B

SMILES

CC(=C)C(O)CC\C(C)=C\CC1=C(O)C(=CC=C1O)C(=O)\C=C\C2=CC=C(O)C=C2

InChI

InChIKey=NCHZAFAGBAEJJJ-BAYITLGHSA-N
InChI=1S/C25H28O5/c1-16(2)22(27)13-5-17(3)4-11-20-24(29)15-12-21(25(20)30)23(28)14-8-18-6-9-19(26)10-7-18/h4,6-10,12,14-15,22,26-27,29-30H,1,5,11,13H2,2-3H3/b14-8+,17-4+

HIDE SMILES / InChI

Molecular Formula C25H28O5
Molecular Weight 408.4868
Charge 0
Count
Stereochemistry RACEMIC
Additional Stereochemistry No
Defined Stereocenters 0 / 1
E/Z Centers 2
Optical Activity ( + / - )

Approval Year

Substance Class Chemical
Created
by admin
on Sat Dec 16 15:39:59 UTC 2023
Edited
by admin
on Sat Dec 16 15:39:59 UTC 2023
Record UNII
PA91X8J87C
Record Status Validated (UNII)
Record Version
  • Download
Name Type Language
XANTHOANGELOL B
Common Name English
(+)-XANTHOANGELOL B
Common Name English
2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-(6-HYDROXY-3,7-DIMETHYL-2,7-OCTADIENYL)PHENYL)-3-(4-HYDROXYPHENYL)-, (E,E)-(+)-
Systematic Name English
2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-((2E)-6-HYDROXY-3,7-DIMETHYL-2,7-OCTADIEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-(+)-
Systematic Name English
(2E)-(+)-1-(2,4-DIHYDROXY-3-((2E)-6-HYDROXY-3,7-DIMETHYL-2,7-OCTADIEN-1-YL)PHENYL)-3-(4-HYDROXYPHENYL)-2-PROPEN-1-ONE
Systematic Name English
2-PROPEN-1-ONE, 1-(2,4-DIHYDROXY-3-((2E)-6-HYDROXY-3,7-DIMETHYL-2,7-OCTADIENYL)PHENYL)-3-(4-HYDROXYPHENYL)-, (2E)-(+)-
Systematic Name English
Code System Code Type Description
FDA UNII
PA91X8J87C
Created by admin on Sat Dec 16 15:40:00 UTC 2023 , Edited by admin on Sat Dec 16 15:40:00 UTC 2023
PRIMARY
PUBCHEM
10409180
Created by admin on Sat Dec 16 15:40:00 UTC 2023 , Edited by admin on Sat Dec 16 15:40:00 UTC 2023
PRIMARY
CAS
132998-81-3
Created by admin on Sat Dec 16 15:40:00 UTC 2023 , Edited by admin on Sat Dec 16 15:40:00 UTC 2023
PRIMARY
Related Record Type Details
TARGET -> INHIBITOR
TARGET -> INHIBITOR
PARENT -> CONSTITUENT ALWAYS PRESENT
Related Record Type Details
ACTIVE MOIETY