CHEBI:66445 - scutebarbatine E

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ChEBI Name scutebarbatine E
ChEBI ID CHEBI:66445
Definition A diterpene alkaloid of group of neo-clerodanes isolated from the whole plants of Scutellaria barbata and has been shown to exhibit neoplastic activity.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C33H33NO8
Net Charge 0
Average Mass 571.61700
Monoisotopic Mass 571.22062
InChI InChI=1S/C33H33NO8/c1-20-24(35)12-13-25-31(2,15-14-21-17-26(36)40-19-21)33(4,39)28(42-29(37)22-9-6-5-7-10-22)27(32(20,25)3)41-30(38)23-11-8-16-34-18-23/h5-11,14-18,25,27-28,39H,1,12-13,19H2,2-4H3/b15-14+/t25-,27+,28+,31-,32+,33+/m1/s1
InChIKey QIEGXQSSMCKBHF-OUMZYSQDSA-N
SMILES C[C@]1(O)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2cccnc2)[C@]2(C)[C@H](CCC(=O)C2=C)[C@@]1(C)\C=C\C1=CC(=O)OC1
Metabolite of Species Details
Scutellaria barbata (NCBI:txid396367) Found in whole plant (BTO:0001461). See: PubMed
Roles Classification
Biological Role(s): plant metabolite
Any eukaryotic metabolite produced during a metabolic reaction in plants, the kingdom that include flowering plants, conifers and other gymnosperms.
metabolite
Any intermediate or product resulting from metabolism. The term 'metabolite' subsumes the classes commonly known as primary and secondary metabolites.
(via alkaloid )
Application(s): antineoplastic agent
A substance that inhibits or prevents the proliferation of neoplasms.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing scutebarbatine E (CHEBI:66445) has role antineoplastic agent (CHEBI:35610)
scutebarbatine E (CHEBI:66445) has role plant metabolite (CHEBI:76924)
scutebarbatine E (CHEBI:66445) is a benzoate ester (CHEBI:36054)
scutebarbatine E (CHEBI:66445) is a butenolide (CHEBI:50523)
scutebarbatine E (CHEBI:66445) is a diterpene alkaloid (CHEBI:23847)
scutebarbatine E (CHEBI:66445) is a diterpene lactone (CHEBI:49193)
scutebarbatine E (CHEBI:66445) is a pyridine alkaloid (CHEBI:26416)
IUPAC Name
rel-(1R,2S,3R,4R,4aS,8aR)-2-(benzoyloxy)-3-hydroxy-3,4,8a-trimethyl-8-methylidene-7-oxo-4-[(E)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethenyl]decahydronaphthalen-1-yl pyridine-3-carboxylate
Manual Xref Database
C00031328 KNApSAcK
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Registry Number Type Source
10408134 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
16755060 PubMed citation Europe PMC
Last Modified
01 December 2014