2,8-Dimethyl-7-(3-methylbut-2-enyl)chromen-4-one

Details

• Internal ID: fc99f54b-8e01-45f9-a8a9-2a31e972e20b
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 2,8-dimethyl-7-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C(=C(C=C2)CC=C(C)C)C
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C(=C(C=C2)CC=C(C)C)C
• InChI: InChI=1S/C16H18O2/c1-10(2)5-6-13-7-8-14-15(17)9-11(3)18-16(14)12(13)4/h5,7-9H,6H2,1-4H3
• InChI Key: MPDJWEYICFMTLB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₈O₂
• Molecular Weight: 242.31 g/mol
• Exact Mass: 242.130679813 g/mol
• Topological Polar Surface Area (TPSA): 26.30 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 3.92
• H-Bond Acceptor: 2
• 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	+	1.0000	100.00%
Caco-2	+	0.9542	95.42%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6760	67.60%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9450	94.50%
OATP1B3 inhibitior	+	0.9797	97.97%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6913	69.13%
P-glycoprotein inhibitior	-	0.6618	66.18%
P-glycoprotein substrate	-	0.7863	78.63%
CYP3A4 substrate	-	0.5433	54.33%
CYP2C9 substrate	-	0.6241	62.41%
CYP2D6 substrate	-	0.8212	82.12%
CYP3A4 inhibition	-	0.7809	78.09%
CYP2C9 inhibition	+	0.5707	57.07%
CYP2C19 inhibition	+	0.8675	86.75%
CYP2D6 inhibition	-	0.8166	81.66%
CYP1A2 inhibition	+	0.9544	95.44%
CYP2C8 inhibition	-	0.8210	82.10%
CYP inhibitory promiscuity	+	0.9178	91.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9613	96.13%
Carcinogenicity (trinary)	Non-required	0.6186	61.86%
Eye corrosion	-	0.9859	98.59%
Eye irritation	+	0.6289	62.89%
Skin irritation	-	0.6604	66.04%
Skin corrosion	-	0.9553	95.53%
Ames mutagenesis	-	0.5700	57.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6471	64.71%
Micronuclear	-	0.6900	69.00%
Hepatotoxicity	+	0.6875	68.75%
skin sensitisation	+	0.5558	55.58%
Respiratory toxicity	-	0.5889	58.89%
Reproductive toxicity	+	0.6556	65.56%
Mitochondrial toxicity	-	0.5375	53.75%
Nephrotoxicity	-	0.6332	63.32%
Acute Oral Toxicity (c)	III	0.7418	74.18%
Estrogen receptor binding	+	0.6427	64.27%
Androgen receptor binding	+	0.7046	70.46%
Thyroid receptor binding	-	0.5330	53.30%
Glucocorticoid receptor binding	+	0.6278	62.78%
Aromatase binding	+	0.7843	78.43%
PPAR gamma	-	0.5771	57.71%
Honey bee toxicity	-	0.9423	94.23%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.9872	98.72%

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	98.19%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	96.75%	94.73%
CHEMBL2581	P07339	Cathepsin D	96.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	92.03%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.95%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.53%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.14%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.55%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.47%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.44%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.08%	99.17%

Plants that contains it

• Leucas inflata

Cross-Links

• PubChem: 163192578
• LOTUS: LTS0275337
• wikiData: Q105169410