5,7-Dihydroxy-2,6,8-trimethylchromone

Details

• Internal ID: 7d90d6be-c245-447a-9798-5ea926a70167
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2,6,8-trimethylchromen-4-one
• InChI: InChI=1S/C12H12O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h4,14-15H,1-3H3
• InChI Key: ODNMTIVRLHXQTE-UHFFFAOYSA-N
• Popularity: 8 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₂O₄
• Molecular Weight: 220.22 g/mol
• Exact Mass: 220.07355886 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 2.13
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

• 41682-21-7
• 5,7-Dihydroxy-2,6,8-trimethylchromone
• 5,7-dihydroxy-2,6,8-trimethylchromen-4-one
• 5,7-Dihydroxy-2,6,8-trimethyl-4H-1-benzopyran-4-one
• CHEMBL2164951
• DTXSID00961900
• CHEBI:144103
• AKOS032948439
• "5,7-Dihydroxy-2,6,8-trimethylchromone"

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9585	95.85%
Caco-2	+	0.6370	63.70%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6848	68.48%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8314	83.14%
OATP1B3 inhibitior	+	0.9203	92.03%
MATE1 inhibitior	-	0.6000	60.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.8985	89.85%
P-glycoprotein inhibitior	-	0.9169	91.69%
P-glycoprotein substrate	-	0.9508	95.08%
CYP3A4 substrate	-	0.6200	62.00%
CYP2C9 substrate	-	0.6157	61.57%
CYP2D6 substrate	-	0.8583	85.83%
CYP3A4 inhibition	+	0.5747	57.47%
CYP2C9 inhibition	-	0.7040	70.40%
CYP2C19 inhibition	-	0.6434	64.34%
CYP2D6 inhibition	-	0.8834	88.34%
CYP1A2 inhibition	+	0.9775	97.75%
CYP2C8 inhibition	-	0.9392	93.92%
CYP inhibitory promiscuity	+	0.6406	64.06%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6664	66.64%
Eye corrosion	-	0.9852	98.52%
Eye irritation	+	0.9164	91.64%
Skin irritation	-	0.5840	58.40%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	+	0.5836	58.36%
Human Ether-a-go-go-Related Gene inhibition	-	0.7220	72.20%
Micronuclear	+	0.8600	86.00%
Hepatotoxicity	-	0.6217	62.17%
skin sensitisation	-	0.8511	85.11%
Respiratory toxicity	-	0.5667	56.67%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.7147	71.47%
Acute Oral Toxicity (c)	III	0.6774	67.74%
Estrogen receptor binding	+	0.5571	55.71%
Androgen receptor binding	+	0.5997	59.97%
Thyroid receptor binding	-	0.5531	55.31%
Glucocorticoid receptor binding	+	0.6640	66.40%
Aromatase binding	-	0.6183	61.83%
PPAR gamma	+	0.5777	57.77%
Honey bee toxicity	-	0.9435	94.35%
Biodegradation	-	0.6500	65.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	+	0.9271	92.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.62%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	94.19%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.47%	83.57%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.82%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.11%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.50%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.31%	89.34%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	84.22%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.49%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	80.80%	93.65%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.43%	94.42%

Plants that contains it

• Selaginella uncinata

Cross-Links

• PubChem: 179520
• LOTUS: LTS0275920
• wikiData: Q82943440