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1-hydroxy-6-methyl-8-hydroxymethylxantone

ID: ALA463331

Chembl Id: CHEMBL463331

Cas Number: 60883-98-9

PubChem CID: 21775666

Max Phase: Preclinical

Molecular Formula: C15H12O4

Molecular Weight: 256.26

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: Cc1cc(CO)c2c(=O)c3c(O)cccc3oc2c1

Standard InChI: InChI=1S/C15H12O4/c1-8-5-9(7-16)13-12(6-8)19-11-4-2-3-10(17)14(11)15(13)18/h2-6,16-17H,7H2,1H3

Standard InChI Key: KYDDOVSKVVVESS-UHFFFAOYSA-N

MALT1 Tchem Mucosa-associated lymphoid tissue lymphoma translocation protein 1 (705 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Bacillus subtilis (32866 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Sordaria fimicola (23 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Ascobolus (20 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: Yes	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 256.26	Molecular Weight (Monoisotopic): 256.0736	AlogP: 2.45	#Rotatable Bonds: 1
Polar Surface Area: 70.67	Molecular Species: NEUTRAL	HBA: 4	HBD: 2
#RO5 Violations: ┄	HBA (Lipinski): 4	HBD (Lipinski): 2	#RO5 Violations (Lipinski): ┄
CX Acidic pKa: 8.41	CX Basic pKa: ┄	CX LogP: 3.05	CX LogD: 3.01
Aromatic Rings: 3	Heavy Atoms: 19	QED Weighted: 0.66	Np Likeness Score: 1.20

1. Hein SM, Gloer JB, Koster B, Malloch D.. (1998) Arugosin F: a new antifungal metabolite from the coprophilous fungus Ascodesmis sphaerospora., 61 (12): [PMID:9868168] [10.1021/np9801918]
2. Tran TD, Wilson BAP, Henrich CJ, Staudt LM, Krumpe LRH, Smith EA, King J, Wendt KL, Stchigel AM, Miller AN, Cichewicz RH, O'Keefe BR, Gustafson KR.. (2019) Secondary Metabolites from the Fungus Dictyosporium sp. and Their MALT1 Inhibitory Activities., 82 (1): [PMID:30600998] [10.1021/acs.jnatprod.8b00871]

Source(1):