6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one

Details

• Internal ID: 455852b1-e17b-41d7-a0e8-1b5a8fdfe44e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 6-acetyl-2,2-dimethyl-8-(3-methylbut-2-enoyl)-3H-chromen-4-one
• InChI: InChI=1S/C18H20O4/c1-10(2)6-15(20)13-7-12(11(3)19)8-14-16(21)9-18(4,5)22-17(13)14/h6-8H,9H2,1-5H3
• InChI Key: PIKRTEPAODHCST-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₂₀O₄
• Molecular Weight: 300.30 g/mol
• Exact Mass: 300.13615911 g/mol
• Topological Polar Surface Area (TPSA): 60.40 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 3.78
• H-Bond Acceptor: 4
• H-Bond Donor: 0
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9961	99.61%
Caco-2	+	0.7564	75.64%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.7213	72.13%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9023	90.23%
OATP1B3 inhibitior	+	0.9822	98.22%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.6180	61.80%
P-glycoprotein inhibitior	-	0.8324	83.24%
P-glycoprotein substrate	-	0.8022	80.22%
CYP3A4 substrate	+	0.5275	52.75%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8031	80.31%
CYP3A4 inhibition	+	0.5983	59.83%
CYP2C9 inhibition	+	0.7308	73.08%
CYP2C19 inhibition	+	0.8068	80.68%
CYP2D6 inhibition	-	0.7986	79.86%
CYP1A2 inhibition	+	0.5072	50.72%
CYP2C8 inhibition	-	0.8283	82.83%
CYP inhibitory promiscuity	+	0.6294	62.94%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9431	94.31%
Carcinogenicity (trinary)	Non-required	0.5876	58.76%
Eye corrosion	-	0.9791	97.91%
Eye irritation	+	0.7285	72.85%
Skin irritation	-	0.7196	71.96%
Skin corrosion	-	0.9424	94.24%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6030	60.30%
Micronuclear	-	0.5600	56.00%
Hepatotoxicity	+	0.5918	59.18%
skin sensitisation	-	0.5481	54.81%
Respiratory toxicity	+	0.5333	53.33%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.6802	68.02%
Acute Oral Toxicity (c)	III	0.6469	64.69%
Estrogen receptor binding	+	0.6713	67.13%
Androgen receptor binding	-	0.5417	54.17%
Thyroid receptor binding	-	0.6461	64.61%
Glucocorticoid receptor binding	-	0.5591	55.91%
Aromatase binding	+	0.5756	57.56%
PPAR gamma	+	0.6758	67.58%
Honey bee toxicity	-	0.8114	81.14%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.9766	97.66%

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	96.68%	91.11%
CHEMBL2581	P07339	Cathepsin D	93.91%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.07%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.35%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.66%	96.09%
CHEMBL340	P08684	Cytochrome P450 3A4	87.11%	91.19%
CHEMBL4208	P20618	Proteasome component C5	87.10%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.00%	95.56%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.90%	96.77%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.38%	89.34%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.18%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.49%	91.07%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.95%	92.94%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.12%	93.40%

Plants that contains it

• Chrysanthemum lavandulifolium

Cross-Links

• PubChem: 15558821
• NPASS: NPC70346