CHEBI:207375 - (2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline

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This entity has been annotated by a third party. If you would like more information added to this entry, please contact ChEBI via email or GitHub.
ChEBI Name (2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline
ChEBI ID CHEBI:207375
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information ZINC000004097885
Download Molfile XML SDF
Formula C32H39NO4
Net Charge 0
Average Mass 501.667
Monoisotopic Mass 501.28791
InChI InChI=1S/C32H39NO4/c1-8-28(2,3)18-9-10-23-20(15-18)21-16-19-11-14-32(36)22-17-24(34)27(29(4,5)35)37-25(22)12-13-30(32,6)31(19,7)26(21)33-23/h8-10,12,15,17,19,27,33,35-36H,1,11,13-14,16H2,2-7H3/t19-,27-,30+,31+,32+/m0/s1
InChIKey FNTKJPWOQYZZSM-LGTSKZSNSA-N
SMILES O=C1C=C2C(=CC[C@]3([C@@]2(O)CC[C@@H]4[C@@]3(C=5NC=6C=CC(=CC6C5C4)C(C=C)(C)C)C)C)O[C@@H]1C(O)(C)C
Metabolite of Species Details
Aspergillus (NCBI:txid5052) See: PubMed
ChEBI Ontology
Outgoing (2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline (CHEBI:207375) is a organic heterotricyclic compound (CHEBI:26979)
(2R,4bS,6aS,12bS,12cR)-9-isopentenylpaxilline (CHEBI:207375) is a organooxygen compound (CHEBI:36963)
IUPAC Name
(1S,2R,7R,11S,14S)-11-hydroxy-7-(2-hydroxypropan-2-yl)-1,2-dimethyl-19-(2-methylbut-3-en-2-yl)-6-oxa-23-azahexacyclo[12.10.0.02,11.05,10.016,24.017,22]tetracosa-4,9,16(24),17(22),18,20-hexaen-8-one
Manual Xref Database
34981555 ChemSpider
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