2,2-Dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,8-dione

Details

• Internal ID: 35361e1b-02b0-4c82-bac3-c0f5d35fad80
• Taxonomy: Organoheterocyclic compounds > Benzopyrans
• IUPAC Name: 2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydrochromene-5,8-dione
• InChI: InChI=1S/C16H20O3/c1-10(2)5-6-11-9-13(17)12-7-8-16(3,4)19-15(12)14(11)18/h5,9H,6-8H2,1-4H3
• InChI Key: ITNAGTUHHLFRCK-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₀O₃
• Molecular Weight: 260.33 g/mol
• Exact Mass: 260.14124450 g/mol
• Topological Polar Surface Area (TPSA): 43.40 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 3.26
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Rotatable Bonds: 2

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9951	99.51%
Caco-2	+	0.8256	82.56%
Blood Brain Barrier	+	0.7000	70.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.7311	73.11%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9179	91.79%
OATP1B3 inhibitior	+	0.9701	97.01%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.6250	62.50%
BSEP inhibitior	-	0.5953	59.53%
P-glycoprotein inhibitior	-	0.8398	83.98%
P-glycoprotein substrate	-	0.9332	93.32%
CYP3A4 substrate	+	0.5523	55.23%
CYP2C9 substrate	-	0.8054	80.54%
CYP2D6 substrate	-	0.8643	86.43%
CYP3A4 inhibition	-	0.6330	63.30%
CYP2C9 inhibition	-	0.7510	75.10%
CYP2C19 inhibition	-	0.7223	72.23%
CYP2D6 inhibition	-	0.7664	76.64%
CYP1A2 inhibition	-	0.5408	54.08%
CYP2C8 inhibition	-	0.9595	95.95%
CYP inhibitory promiscuity	-	0.6725	67.25%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5731	57.31%
Eye corrosion	-	0.9816	98.16%
Eye irritation	+	0.6833	68.33%
Skin irritation	-	0.5336	53.36%
Skin corrosion	-	0.8660	86.60%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6044	60.44%
Micronuclear	-	0.8200	82.00%
Hepatotoxicity	+	0.5899	58.99%
skin sensitisation	+	0.4760	47.60%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.5819	58.19%
Acute Oral Toxicity (c)	III	0.6839	68.39%
Estrogen receptor binding	+	0.5924	59.24%
Androgen receptor binding	+	0.6196	61.96%
Thyroid receptor binding	-	0.6990	69.90%
Glucocorticoid receptor binding	-	0.5878	58.78%
Aromatase binding	-	0.5914	59.14%
PPAR gamma	+	0.7459	74.59%
Honey bee toxicity	-	0.8606	86.06%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.6900	69.00%
Fish aquatic toxicity	+	0.9010	90.10%

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	96.21%	91.11%
CHEMBL2581	P07339	Cathepsin D	92.71%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.24%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.80%	94.45%
CHEMBL3401	O75469	Pregnane X receptor	88.47%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.63%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.49%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	85.26%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.71%	86.33%
CHEMBL221	P23219	Cyclooxygenase-1	82.48%	90.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.45%	85.14%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.84%	85.30%

Plants that contains it

• Metacalypogeia cordifolia

Cross-Links

• PubChem: 11086499
• LOTUS: LTS0183930
• wikiData: Q105120147