CHEBI:69865 - ajugamarin A2 chlorohydrin

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ChEBI Name ajugamarin A2 chlorohydrin
ChEBI ID CHEBI:69865
Definition A diterpene lactone isolated from the whole plants of Ajuga ciliata.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C31H43ClO11
Net Charge 0
Average Mass 627.12000
Monoisotopic Mass 626.24939
InChI InChI=1S/C31H43ClO11/c1-8-17(2)28(37)43-23-9-10-30(38,15-32)31(16-40-19(4)33)25(42-21(6)35)11-18(3)29(7,27(23)31)13-24(41-20(5)34)22-12-26(36)39-14-22/h8,12,18,23-25,27,38H,9-11,13-16H2,1-7H3/b17-8+/t18-,23-,24+,25+,27-,29+,30+,31-/m1/s1
InChIKey MQMQEPSKXRDQHX-BEEMTZEWSA-N
SMILES C\C=C(/C)C(=O)O[C@@H]1CC[C@](O)(CCl)[C@]2(COC(C)=O)[C@H](C[C@@H](C)[C@](C)(C[C@H](OC(C)=O)C3=CC(=O)OC3)[C@@H]12)OC(C)=O
Metabolite of Species Details
Ajuga ciliata (NCBI:txid199542) Found in whole plant (BTO:0001461). Methanol extract of air-dried whole plant 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.
Application(s): neuroprotective agent
Any compound that can be used for the treatment of neurodegenerative disorders.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing ajugamarin A2 chlorohydrin (CHEBI:69865) has functional parent tiglic acid (CHEBI:9592)
ajugamarin A2 chlorohydrin (CHEBI:69865) has role neuroprotective agent (CHEBI:63726)
ajugamarin A2 chlorohydrin (CHEBI:69865) has role plant metabolite (CHEBI:76924)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a acetate ester (CHEBI:47622)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a butenolide (CHEBI:50523)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a carbobicyclic compound (CHEBI:36785)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a diterpene lactone (CHEBI:49193)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a organochlorine compound (CHEBI:36683)
ajugamarin A2 chlorohydrin (CHEBI:69865) is a tertiary alcohol (CHEBI:26878)
IUPAC Name
(1R,4R,4aR,5S,7R,8S,8aR)-5-(acetyloxy)-4a-[(acetyloxy)methyl]-8-[(2S)-2-(acetyloxy)-2-(5-oxo-2,5-dihydrofuran-3-yl)ethyl]-4-(chloromethyl)-4-hydroxy-7,8-dimethyldecahydronaphthalen-1-yl (2E)-2-methylbut-2-enoate
Registry Number Type Source
26277984 Reaxys Registry Number Reaxys
Citation Waiting for Citations Type Source
21682262 PubMed citation Europe PMC
Last Modified
02 December 2014