Dimethylfraxetin

Ontology mapping

Primary identifier: cas:6035-49-0
Ontology term: CHEBI:93172 — 6,7,8-trimethoxy-1-benzopyran-2-one
Ontology label: 6,7,8-trimethoxy-1-benzopyran-2-one

Chemical properties

Cas rn: 6035-49-0
Data source: CultureBotHT compounds_to_cas.csv
Retrieval date: 2026-04-29T06:51:33.117170+00:00
Molecular formula: C12H12O5
Smiles: COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC
Inchi: InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
Pubchem cid: 3083928

Evidence (3)

DATABASE_MATCH via CultureBotHT

Imported from CultureBotHT. CAS-RN 6035-49-0 present, but no CHEBI entry exists (checked OAK CHEBI sqlite + PubChem CID synonyms). Curator can promote to a CHEBI primary if/when CHEBI adds the term.

DATABASE_MATCH via CHEBI via PubChem (pubchem-xref)

Parent class identified via pubchem-xref; matched_via='pubchem CID 3083928'

DATABASE_MATCH via MIM curation (#326)

mapping_quality NARROW_MATCH -> SYNONYM_MATCH. The recorded molecular_formula is identical to CHEBI:93172's, and a 'parent' with an identical formula is not a parent — BACKFILL_PARENT_CHEBI found the term via a PubChem xref and filed it as one. Identity confirmed by InChIKey (RAYQKHLZHPFYEJ-UHFFFAOYSA-N): the record's own cas_rn, written from CultureBotHT compounds_to_cas.csv at creation and so independent of this mapping, resolves in PubChem to the same key ChEBI records for the term. ontology_id is unchanged.

Occurrence statistics

Total occurrences: 0
Distinct media: 0

Curation history

Timestamp	Curator	Action	New status	Changes
2026-04-29T06:51:33.117170+00:00	audit_add_remaining_culturebotht	CREATED_FROM_CAS_FALLBACK	MAPPED	Created with cas:6035-49-0 as primary identifier; no CHEBI entry exists for this compound.
2026-05-01T07:35:33.284950+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (cas: primary (defined chemical))
2026-05-02T02:52:55.204223+00:00	auto_classify_ingredient_type	AUTO_BACKFILL_PUBCHEM_CHEMISTRY		molecular_formula=C12H12O5; smiles=COC1=C(C(=C2C(=C1)C=CC(=O)O2)OC)OC; inchi=InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(
2026-05-02T03:12:14.048184+00:00	auto_classify_ingredient_type	AUTO_CLASSIFY_INGREDIENT_TYPE		set ingredient_type=SINGLE_INGREDIENT (chemical structure populated (molecular_formula))
2026-05-02T04:46:10.411851+00:00	backfill_parent_terms	BACKFILL_PARENT_CHEBI		set ontology_mapping parent=CHEBI:93172 (pubchem-xref)
2026-08-13T00:00:00+00:00	regrade_identical_formula_parents	REGRADED_PARENT_TO_IDENTITY		mapping_quality NARROW_MATCH -> SYNONYM_MATCH (#326); the narrowMatch parent is the same substance, confirmed by InChIKey via the record's own CAS.