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

Details

• Internal ID: 1e85b875-021b-4a8f-aa9e-7a70543b07f2
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2,6-dihydroxy-4-methoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-phenylmethanone
• InChI: InChI=1S/C24H28O4/c1-15(2)11-13-18-22(26)20(21(25)17-9-7-6-8-10-17)23(27)19(24(18)28-5)14-12-16(3)4/h6-12,26-27H,13-14H2,1-5H3
• InChI Key: CFNHWEOECGZHRS-UHFFFAOYSA-N
• Popularity: 3 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	+	0.7306	73.06%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8120	81.20%
OATP2B1 inhibitior	-	0.7162	71.62%
OATP1B1 inhibitior	+	0.8368	83.68%
OATP1B3 inhibitior	+	0.8776	87.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.8274	82.74%
P-glycoprotein inhibitior	+	0.7927	79.27%
P-glycoprotein substrate	-	0.8892	88.92%
CYP3A4 substrate	-	0.5962	59.62%
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	+	0.4648	46.48%
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	+	0.6882	68.82%
Skin irritation	-	0.8160	81.60%
Skin corrosion	-	0.9557	95.57%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4257	42.57%
Micronuclear	-	0.5700	57.00%
Hepatotoxicity	+	0.6000	60.00%
skin sensitisation	-	0.6648	66.48%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	+	0.6778	67.78%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	-	0.7551	75.51%
Acute Oral Toxicity (c)	III	0.6824	68.24%
Estrogen receptor binding	+	0.8249	82.49%
Androgen receptor binding	+	0.5352	53.52%
Thyroid receptor binding	+	0.5752	57.52%
Glucocorticoid receptor binding	+	0.7776	77.76%
Aromatase binding	-	0.5197	51.97%
PPAR gamma	+	0.9156	91.56%
Honey bee toxicity	-	0.9537	95.37%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.6255	62.55%
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	96.21%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	93.83%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.11%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.65%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.91%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	88.44%	96.00%
CHEMBL2581	P07339	Cathepsin D	86.69%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.54%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	84.99%	94.73%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	84.89%	94.08%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.02%	96.09%
CHEMBL2535	P11166	Glucose transporter	82.48%	98.75%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.00%	94.62%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.00%	99.23%

Plants that contains it

• Garcinia myrtifolia
• Garcinia pseudoguttifera

Cross-Links

• PubChem: 15221065
• LOTUS: LTS0107261
• wikiData: Q104403222