5,7-Dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one

Details

• Internal ID: 0617bbd5-3b60-4d90-b3b5-6dc86a6acbf2
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2,6,8-trimethyl-2,3-dihydrochromen-4-one
• InChI: InChI=1S/C12H14O4/c1-5-4-8(13)9-11(15)6(2)10(14)7(3)12(9)16-5/h5,14-15H,4H2,1-3H3
• InChI Key: MDVVLGWXQJTHLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.24 g/mol
• Exact Mass: 222.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 2.40
• Atomic LogP (AlogP): 2.07
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 0

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9284	92.84%
Caco-2	+	0.6308	63.08%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.6429	64.29%
OATP2B1 inhibitior	-	0.8526	85.26%
OATP1B1 inhibitior	+	0.8358	83.58%
OATP1B3 inhibitior	+	0.9745	97.45%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.9453	94.53%
P-glycoprotein inhibitior	-	0.9089	90.89%
P-glycoprotein substrate	-	0.9313	93.13%
CYP3A4 substrate	-	0.5719	57.19%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.7840	78.40%
CYP3A4 inhibition	+	0.6121	61.21%
CYP2C9 inhibition	-	0.5897	58.97%
CYP2C19 inhibition	-	0.5648	56.48%
CYP2D6 inhibition	-	0.7002	70.02%
CYP1A2 inhibition	+	0.9539	95.39%
CYP2C8 inhibition	-	0.9336	93.36%
CYP inhibitory promiscuity	-	0.5102	51.02%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9700	97.00%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.9803	98.03%
Eye irritation	+	0.9506	95.06%
Skin irritation	-	0.6262	62.62%
Skin corrosion	-	0.9198	91.98%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6565	65.65%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.7674	76.74%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7169	71.69%
Acute Oral Toxicity (c)	III	0.3723	37.23%
Estrogen receptor binding	+	0.5541	55.41%
Androgen receptor binding	-	0.5077	50.77%
Thyroid receptor binding	-	0.5197	51.97%
Glucocorticoid receptor binding	+	0.5400	54.00%
Aromatase binding	-	0.7685	76.85%
PPAR gamma	-	0.5835	58.35%
Honey bee toxicity	-	0.9315	93.15%
Biodegradation	-	0.5500	55.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
Fish aquatic toxicity	+	0.8574	85.74%

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	90.65%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.65%	95.56%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.64%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.67%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	83.88%	91.49%
CHEMBL2041	P07949	Tyrosine-protein kinase receptor RET	82.45%	91.79%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.71%	93.04%

Plants that contains it

• Mallotus apelta

Cross-Links

• PubChem: 5316707
• LOTUS: LTS0096078
• wikiData: Q105161986