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

Details

• Internal ID: 7240650a-d40d-4a26-bceb-974a972bb2bb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzophenones
• IUPAC Name: [2-hydroxy-4,6-dimethoxy-3,5-bis(3-methylbut-2-enyl)phenyl]-phenylmethanone
• InChI: InChI=1S/C25H30O4/c1-16(2)12-14-19-23(27)21(22(26)18-10-8-7-9-11-18)25(29-6)20(24(19)28-5)15-13-17(3)4/h7-13,27H,14-15H2,1-6H3
• InChI Key: QJYBJPASHULXLL-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₀O₄
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.21440943 g/mol
• Topological Polar Surface Area (TPSA): 55.80 Ų
• XlogP: 7.30
• Atomic LogP (AlogP): 5.66
• H-Bond Acceptor: 4
• H-Bond Donor: 1
• Rotatable Bonds: 8

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	+	0.8363	83.63%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	+	0.5571	55.71%
Subcellular localzation	Mitochondria	0.8866	88.66%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8371	83.71%
OATP1B3 inhibitior	+	0.9099	90.99%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9570	95.70%
P-glycoprotein inhibitior	+	0.8979	89.79%
P-glycoprotein substrate	-	0.8577	85.77%
CYP3A4 substrate	-	0.5785	57.85%
CYP2C9 substrate	-	0.6023	60.23%
CYP2D6 substrate	-	0.7798	77.98%
CYP3A4 inhibition	-	0.8070	80.70%
CYP2C9 inhibition	+	0.5732	57.32%
CYP2C19 inhibition	+	0.8936	89.36%
CYP2D6 inhibition	-	0.8116	81.16%
CYP1A2 inhibition	+	0.6608	66.08%
CYP2C8 inhibition	+	0.5540	55.40%
CYP inhibitory promiscuity	+	0.7840	78.40%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7349	73.49%
Carcinogenicity (trinary)	Non-required	0.7564	75.64%
Eye corrosion	-	0.9898	98.98%
Eye irritation	+	0.5542	55.42%
Skin irritation	-	0.8188	81.88%
Skin corrosion	-	0.9760	97.60%
Ames mutagenesis	+	0.5200	52.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4212	42.12%
Micronuclear	-	0.6300	63.00%
Hepatotoxicity	+	0.6500	65.00%
skin sensitisation	-	0.7257	72.57%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	+	0.6444	64.44%
Mitochondrial toxicity	-	0.6625	66.25%
Nephrotoxicity	-	0.7031	70.31%
Acute Oral Toxicity (c)	III	0.6839	68.39%
Estrogen receptor binding	+	0.8326	83.26%
Androgen receptor binding	+	0.5407	54.07%
Thyroid receptor binding	+	0.6028	60.28%
Glucocorticoid receptor binding	+	0.7736	77.36%
Aromatase binding	-	0.5679	56.79%
PPAR gamma	+	0.8619	86.19%
Honey bee toxicity	-	0.9468	94.68%
Biodegradation	-	0.9250	92.50%
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	96.87%	91.11%
CHEMBL221	P23219	Cyclooxygenase-1	95.52%	90.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.74%	86.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.96%	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	86.63%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.44%	99.17%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	85.10%	94.08%
CHEMBL3401	O75469	Pregnane X receptor	84.32%	94.73%
CHEMBL2535	P11166	Glucose transporter	82.48%	98.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.13%	96.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.00%	94.62%

Plants that contains it

• Garcinia myrtifolia
• Garcinia pseudoguttifera

Cross-Links

• PubChem: 15221063
• LOTUS: LTS0151791
• wikiData: Q105222961