EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:6995 - morellin

ChEBI IDCHEBI:6995
ChEBI Namemorellin
Stars
DefinitionAn organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract.
Last Modified3 August 2014
DownloadsMolfile
FormulaC33H36O7
Net Charge0
Average Mass544.644
Monoisotopic Mass544.24610
SMILES[H][C@@]12C[C@@]3([H])C=C4C(=O)c5c(O)c6c(c(CC=C(C)C)c5O[C@]41[C@@](C/C=C(/C)C=O)(OC2(C)C)C3=O)OC(C)(C)C=C6
InChIInChI=1S/C33H36O7/c1-17(2)8-9-21-27-20(11-12-30(4,5)38-27)25(35)24-26(36)22-14-19-15-23-31(6,7)40-32(29(19)37,13-10-18(3)16-34)33(22,23)39-28(21)24/h8,10-12,14,16,19,23,35H,9,13,15H2,1-7H3/b18-10-/t19-,23+,32+,33-/m1/s1
InChIKeyCOQAPWLZSHQTKA-MSDOJSJISA-N
Roles Classification
Application:
antineoplastic agent  A substance that inhibits or prevents the proliferation of neoplasms.
ChEBI Ontology
Outgoing Relation(s)
morellin (CHEBI:6995) has role antineoplastic agent (CHEBI:35610)
morellin (CHEBI:6995) is a aldehyde (CHEBI:17478)
morellin (CHEBI:6995) is a cyclic ether (CHEBI:37407)
morellin (CHEBI:6995) is a cyclic ketone (CHEBI:3992)
morellin (CHEBI:6995) is a organic heterohexacyclic compound (CHEBI:51914)
morellin (CHEBI:6995) is a phenols (CHEBI:33853)
morellin (CHEBI:6995) is a polycyclic cage (CHEBI:33640)
Incoming Relation(s)
7-methoxydeoxymorellin (CHEBI:66704) has functional parent morellin (CHEBI:6995)
morellic acid (CHEBI:66401) has functional parent morellin (CHEBI:6995)
IUPAC Name 
(2Z)-4-[(1R,3aS,5S,14aS)-8-hydroxy-3,3,11,11-tetramethyl-13-(3-methylbut-2-en-1-yl)-7,15-dioxo-3a,4,5,7-tetrahydro-3H,11H-1,5-methanofuro[3,4-g]pyrano[3,2-b]xanthen-1-yl]-2-methylbut-2-enal
Synonym  Source
MorellinKEGG COMPOUND
Manual XrefsDatabases
C10085KEGG COMPOUND
HMDB0030794HMDB
C00002967KNApSAcK
Registry NumbersSources
Reaxys:11159084Reaxys
CAS:1183-12-6KEGG COMPOUND
CAS:1183-12-6ChemIDplus
Citations