CHEBI:6995 - morellin

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
ChEBI Name morellin
ChEBI ID CHEBI:6995
Definition An organic heterohexacyclic compound that is the major chromenoxanthone pigment present in Garcinia morella Desr.seed coat extract.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C33H36O7
Net Charge 0
Average Mass 544.63470
Monoisotopic Mass 544.24610
InChI InChI=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
InChIKey COQAPWLZSHQTKA-MSDOJSJISA-N
SMILES [H][C@@]12C[C@@]3([H])C(C)(C)O[C@@](C\C=C(\C)C=O)(C1=O)[C@]31Oc3c(CC=C(C)C)c4OC(C)(C)C=Cc4c(O)c3C(=O)C1=C2
Roles Classification
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
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ChEBI Ontology
Outgoing 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 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
Morellin KEGG COMPOUND
Manual Xrefs Databases
C00002967 KNApSAcK
C10085 KEGG COMPOUND
HMDB0030794 HMDB
View more database links
Registry Numbers Types Sources
11159084 Reaxys Registry Number Reaxys
1183-12-6 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
15997152 PubMed citation Europe PMC
17534879 PubMed citation Europe PMC
4957368 PubMed citation Europe PMC
6062424 PubMed citation Europe PMC
8835458 PubMed citation Europe PMC
Last Modified
04 August 2014