CHEBI:193573 - isomiroestrol

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ChEBI Name isomiroestrol
ChEBI ID CHEBI:193573
Stars This entity has been manually annotated by the ChEBI Team.
Supplier Information ChemicalBook:CB5855401, ZINC000005854633
Download Molfile XML SDF
Formula C20H22O6
Net Charge 0
Average Mass 358.390
Monoisotopic Mass 358.14164
InChI InChI=1S/C20H22O6/c1-19(2)10-6-20(25)7-11(22)14(13(10)17(20)23)15-16(19)9-4-3-8(21)5-12(9)26-18(15)24/h3-5,10,13,16-18,21,23-25H,6-7H2,1-2H3/t10-,13+,16+,17+,18+,20+/m0/s1
InChIKey QHHNPAAZNFEYEN-SVYRBVINSA-N
SMILES [H][C@]12C[C@]3(O)CC(=O)C(=C4[C@H](O)OC5=CC(O)=CC=C5[C@@]4([H])C1(C)C)[C@]2([H])[C@H]3O
Metabolite of Species Details
Pueraria candollei var. mirifica (NCBI:txid861244) Found in Root (BTO:0001188). Species also known as Pueraria mirifica. 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.
phytoestrogen
Any compound produced by a plant that happens to have estrogenic activity.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing isomiroestrol (CHEBI:193573) has functional parent miroestrol (CHEBI:6949)
isomiroestrol (CHEBI:193573) has role phytoestrogen (CHEBI:76989)
isomiroestrol (CHEBI:193573) has role plant metabolite (CHEBI:76924)
isomiroestrol (CHEBI:193573) is a cyclic ether (CHEBI:37407)
isomiroestrol (CHEBI:193573) is a cyclic ketone (CHEBI:3992)
isomiroestrol (CHEBI:193573) is a organic heteropentacyclic compound (CHEBI:38164)
isomiroestrol (CHEBI:193573) is a phenols (CHEBI:33853)
isomiroestrol (CHEBI:193573) is a tetrol (CHEBI:33573)
IUPAC Name
(1R,5R,10bR,12aR)-1,2,5,8-tetrahydroxy-11,11-dimethyl-2,3,10b,11,12,12a-hexahydro-1H-2,12-methanobenzo[b]naphtho[2,1-d]pyran-4(5H)-one
Synonym Source
(+)-isomiroestrol ChEBI
Citations Types Sources
23764450 PubMed citation Europe PMC
23953444 PubMed citation Europe PMC
28115391 PubMed citation Europe PMC
28152387 PubMed citation Europe PMC
30976950 PubMed citation Europe PMC
32077760 PubMed citation Europe PMC
33582859 PubMed citation Europe PMC
34106388 PubMed citation Europe PMC
35876636 PubMed citation Europe PMC
Last Modified
10 November 2022