[2,4-Dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-phenylmethanone

Details

• Internal ID: 7da3620e-e772-4b00-8881-fea3a831591d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2,4-dihydroxy-6-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-phenylmethanone
• InChI: InChI=1S/C24H28O4/c1-15(2)11-13-18-22(26)19(14-12-16(3)4)24(28-5)20(23(18)27)21(25)17-9-7-6-8-10-17/h6-12,26-27H,13-14H2,1-5H3
• InChI Key: UWYNTVURQFMHLE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₈O₄
• Molecular Weight: 380.50 g/mol
• Exact Mass: 380.19875937 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 6.90
• Atomic LogP (AlogP): 5.35
• H-Bond Acceptor: 4
• H-Bond Donor: 2
• Rotatable Bonds: 7

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9937	99.37%
Caco-2	+	0.7802	78.02%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.8120	81.20%
OATP2B1 inhibitior	-	0.5765	57.65%
OATP1B1 inhibitior	+	0.8344	83.44%
OATP1B3 inhibitior	+	0.8776	87.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8943	89.43%
P-glycoprotein inhibitior	+	0.7948	79.48%
P-glycoprotein substrate	-	0.8505	85.05%
CYP3A4 substrate	-	0.5741	57.41%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	-	0.6712	67.12%
CYP2C9 inhibition	+	0.8238	82.38%
CYP2C19 inhibition	+	0.9049	90.49%
CYP2D6 inhibition	-	0.7020	70.20%
CYP1A2 inhibition	+	0.7755	77.55%
CYP2C8 inhibition	+	0.5675	56.75%
CYP inhibitory promiscuity	+	0.8631	86.31%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7916	79.16%
Carcinogenicity (trinary)	Non-required	0.7686	76.86%
Eye corrosion	-	0.9897	98.97%
Eye irritation	+	0.6250	62.50%
Skin irritation	-	0.8160	81.60%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	+	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6649	66.49%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6125	61.25%
skin sensitisation	-	0.6648	66.48%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7318	73.18%
Acute Oral Toxicity (c)	III	0.6824	68.24%
Estrogen receptor binding	+	0.8484	84.84%
Androgen receptor binding	+	0.5216	52.16%
Thyroid receptor binding	+	0.5936	59.36%
Glucocorticoid receptor binding	+	0.7589	75.89%
Aromatase binding	-	0.5000	50.00%
PPAR gamma	+	0.8723	87.23%
Honey bee toxicity	-	0.9502	95.02%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6155	61.55%
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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.76%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.68%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.37%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.08%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.88%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.44%	96.00%
CHEMBL2581	P07339	Cathepsin D	87.15%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.06%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.93%	96.09%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	83.35%	94.08%
CHEMBL2535	P11166	Glucose transporter	82.48%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	80.17%	94.62%

Plants that contains it

• Vismia pentagyna

Cross-Links

• PubChem: 129702398
• LOTUS: LTS0104275
• wikiData: Q105280616