[4-(3,7-Dimethylocta-2,6-dienoxy)-2,6-dihydroxyphenyl]-phenylmethanone

Details

• Internal ID: d86d5422-0298-418e-93b8-78661e1a848e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [4-(3,7-dimethylocta-2,6-dienoxy)-2,6-dihydroxyphenyl]-phenylmethanone
• InChI: InChI=1S/C23H26O4/c1-16(2)8-7-9-17(3)12-13-27-19-14-20(24)22(21(25)15-19)23(26)18-10-5-4-6-11-18/h4-6,8,10-12,14-15,24-25H,7,9,13H2,1-3H3
• InChI Key: CPWFSCYLMXLCDK-UHFFFAOYSA-N
• Popularity: 7 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₄
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.18310931 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 5.40
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9914	99.14%
Caco-2	-	0.5608	56.08%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.9163	91.63%
OATP2B1 inhibitior	-	0.7183	71.83%
OATP1B1 inhibitior	+	0.9194	91.94%
OATP1B3 inhibitior	+	0.8802	88.02%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.7817	78.17%
BSEP inhibitior	+	0.9458	94.58%
P-glycoprotein inhibitior	+	0.8289	82.89%
P-glycoprotein substrate	-	0.9082	90.82%
CYP3A4 substrate	-	0.5282	52.82%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	+	0.5986	59.86%
CYP2C9 inhibition	+	0.7408	74.08%
CYP2C19 inhibition	+	0.8144	81.44%
CYP2D6 inhibition	-	0.7089	70.89%
CYP1A2 inhibition	+	0.9153	91.53%
CYP2C8 inhibition	+	0.6832	68.32%
CYP inhibitory promiscuity	+	0.7614	76.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7950	79.50%
Carcinogenicity (trinary)	Non-required	0.7499	74.99%
Eye corrosion	-	0.9932	99.32%
Eye irritation	-	0.7353	73.53%
Skin irritation	-	0.8253	82.53%
Skin corrosion	-	0.9606	96.06%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7823	78.23%
Micronuclear	-	0.8100	81.00%
Hepatotoxicity	-	0.5092	50.92%
skin sensitisation	-	0.6185	61.85%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.5333	53.33%
Mitochondrial toxicity	-	0.7000	70.00%
Nephrotoxicity	+	0.5394	53.94%
Acute Oral Toxicity (c)	III	0.5795	57.95%
Estrogen receptor binding	+	0.9070	90.70%
Androgen receptor binding	+	0.7422	74.22%
Thyroid receptor binding	+	0.5671	56.71%
Glucocorticoid receptor binding	+	0.8236	82.36%
Aromatase binding	+	0.8063	80.63%
PPAR gamma	+	0.8701	87.01%
Honey bee toxicity	-	0.9209	92.09%
Biodegradation	-	1.0000	100.00%
Crustacea aquatic toxicity	-	0.5455	54.55%
Fish aquatic toxicity	+	1.0000	100.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	95.81%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.39%	86.33%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	93.82%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	93.25%	94.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.67%	92.08%
CHEMBL4208	P20618	Proteasome component C5	91.19%	90.00%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.72%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.21%	90.17%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.08%	95.50%
CHEMBL2535	P11166	Glucose transporter	86.96%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.21%	99.15%

Plants that contains it

• Helichrysum litorale
• Hypericum sampsonii
• Tovomita longifolia

Cross-Links

• PubChem: 75048869
• LOTUS: LTS0056889
• wikiData: Q104967811