1-[5-(3,7-Dimethylocta-2,6-dienoxy)-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone

Details

• Internal ID: 00aa46d6-bead-45c7-a2f8-c9aab2779f4e
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > 2,2-dimethyl-1-benzopyrans
• IUPAC Name: 1-[5-(3,7-dimethylocta-2,6-dienoxy)-7-hydroxy-2,2-dimethylchromen-8-yl]ethanone
• InChI: InChI=1S/C23H30O4/c1-15(2)8-7-9-16(3)11-13-26-20-14-19(25)21(17(4)24)22-18(20)10-12-23(5,6)27-22/h8,10-12,14,25H,7,9,13H2,1-6H3
• InChI Key: DPMHJMPSIKBEBR-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₀O₄
• Molecular Weight: 370.50 g/mol
• Exact Mass: 370.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 6.10
• Atomic LogP (AlogP): 5.85
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9933	99.33%
Caco-2	+	0.7672	76.72%
Blood Brain Barrier	+	0.7250	72.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.8504	85.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8743	87.43%
OATP1B3 inhibitior	+	0.8897	88.97%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9165	91.65%
P-glycoprotein inhibitior	-	0.5000	50.00%
P-glycoprotein substrate	-	0.7390	73.90%
CYP3A4 substrate	+	0.6029	60.29%
CYP2C9 substrate	-	0.7981	79.81%
CYP2D6 substrate	-	0.8063	80.63%
CYP3A4 inhibition	-	0.6159	61.59%
CYP2C9 inhibition	+	0.6581	65.81%
CYP2C19 inhibition	+	0.7710	77.10%
CYP2D6 inhibition	-	0.8084	80.84%
CYP1A2 inhibition	+	0.9139	91.39%
CYP2C8 inhibition	+	0.4748	47.48%
CYP inhibitory promiscuity	+	0.5408	54.08%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.7347	73.47%
Eye corrosion	-	0.9921	99.21%
Eye irritation	-	0.5882	58.82%
Skin irritation	-	0.7696	76.96%
Skin corrosion	-	0.9737	97.37%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8823	88.23%
Micronuclear	-	0.8500	85.00%
Hepatotoxicity	+	0.5074	50.74%
skin sensitisation	-	0.7488	74.88%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.5625	56.25%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.5855	58.55%
Estrogen receptor binding	+	0.9233	92.33%
Androgen receptor binding	+	0.5621	56.21%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	+	0.8281	82.81%
Aromatase binding	+	0.8472	84.72%
PPAR gamma	+	0.8522	85.22%
Honey bee toxicity	-	0.8259	82.59%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5555	55.55%
Fish aquatic toxicity	+	0.9975	99.75%

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	98.96%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.63%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.27%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.13%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	94.69%	94.73%
CHEMBL4208	P20618	Proteasome component C5	92.10%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.72%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL2581	P07339	Cathepsin D	87.88%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.21%	93.10%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	82.22%	91.07%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.95%	95.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.11%	95.50%

Plants that contains it

• Melicope semecarpifolia

Cross-Links

• PubChem: 163006391
• LOTUS: LTS0081115
• wikiData: Q104986579