CHEBI:169446 - Secoisotetrandrine

Main ChEBI Ontology Automatic Xrefs Reactions Pathways Models
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 Secoisotetrandrine
ChEBI ID CHEBI:169446
Stars This entity has been manually annotated by a third party.
Submitter MetaboLights
Supplier Information
Download Molfile XML SDF
Formula C38H40N2O8
Net Charge 0
Average Mass 652.744
Monoisotopic Mass 652.27847
InChI InChI=1S/C38H40N2O8/c1-39-15-14-26-20-34(45-5)36(46-6)37(48-33-21-28-25(19-31(33)44-4)13-16-40(2)38(28)42)35(26)29(39)17-24-9-12-30(43-3)32(18-24)47-27-10-7-23(22-41)8-11-27/h7-12,18-22,29H,13-17H2,1-6H3
InChIKey RMEYIAJCROYLDU-UHFFFAOYSA-N
SMILES O(C1=C2C(N(CCC2=CC(OC)=C1OC)C)CC3=CC(OC4=CC=C(C=C4)C=O)=C(OC)C=C3)C=5C=C6C(CCN(C6=O)C)=CC5OC
Metabolite of Species Details
Malus domestica (NCBI:txid3750) Found in exocarp (BTO:0000733). of strain Malus x domestica Borkh. cv. Ruixue See: MetaboLights Study
ChEBI Ontology
Outgoing Secoisotetrandrine (CHEBI:169446) is a isoquinolines (CHEBI:24922)
IUPAC Name
4-[5-[[6,7-dimethoxy-8-[(6-methoxy-2-methyl-1-oxo-3,4-dihydroisoquinolin-7-yl)oxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-yl]methyl]-2-methoxyphenoxy]benzaldehyde
Manual Xrefs Databases
35015138 ChemSpider
HMDB0041246 HMDB
View more database links