CHEBI:65354 - abacopterin A

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ChEBI Name abacopterin A
ChEBI ID CHEBI:65354
Definition An organic heterotetracyclic compound resulting from cyclocondensation of the 4- and 5-hydroxy groups of (2S,4S)-2-(4-methoxyphenyl)-6,8-dimethylchromane-4,5,7-triol across the 1- and 2-positions of 6-O-acetyl-1,2-didehydro-D-glucose. A natural product found in Abacopteris penangiana.
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information
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Formula C26H30O10
Net Charge 0
Average Mass 502.51040
Monoisotopic Mass 502.18390
InChI InChI=1S/C26H30O10/c1-11-20(28)12(2)24-19-17(9-16(33-23(11)19)14-5-7-15(31-4)8-6-14)34-25-22(30)21(29)18(10-32-13(3)27)35-26(25)36-24/h5-8,16-18,21-22,25-26,28-30H,9-10H2,1-4H3/t16-,17-,18+,21+,22-,25+,26-/m0/s1
InChIKey IFELYQDGJJZHIW-KPBPQVAGSA-N
SMILES [H][C@@]12C[C@H](Oc3c(C)c(O)c(C)c(O[C@]4([H])O[C@H](COC(C)=O)[C@@H](O)[C@H](O)[C@@]4([H])O1)c23)c1ccc(OC)cc1
Metabolite of Species Details
Abacopteris penangiana (IPNI:17367310-1) Found in rhizome (BTO:0001181). 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.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing abacopterin A (CHEBI:65354) has functional parent 6-O-acetyl-β-D-glucose (CHEBI:62111)
abacopterin A (CHEBI:65354) has role plant metabolite (CHEBI:76924)
abacopterin A (CHEBI:65354) is a carbohydrate derivative (CHEBI:63299)
abacopterin A (CHEBI:65354) is a organic heterotetracyclic compound (CHEBI:38163)
abacopterin A (CHEBI:65354) is a polycyclic ether (CHEBI:36468)
IUPAC Name
[(2S,7aS,9R,10S,11S,11aR,12aS)-5,10,11-trihydroxy-2-(4-methoxyphenyl)-4,6-dimethyl-1,9,10,11,11a,12a-hexahydro-2H,7aH-pyrano[2',3':2,3][1,4]dioxepino[5,6,7-de]chromen-9-yl]methyl acetate
Registry Number Type Source
15872093 Reaxys Registry Number Reaxys
Citations Waiting for Citations Types Sources
16499328 PubMed citation Europe PMC
21963953 PubMed citation Europe PMC
29083914 PubMed citation Europe PMC
Last Modified
25 October 2023