[2-(3,4-Dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] octadecanoate

Details

• Internal ID: 2ed1a69d-3eb2-4d9b-b456-0c3621fe9f90
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: [2-(3,4-dimethoxyphenyl)-5,7-dimethoxy-4-oxochromen-3-yl] octadecanoate
• InChI: InChI=1S/C37H52O8/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-33(38)45-37-35(39)34-31(43-5)25-28(40-2)26-32(34)44-36(37)27-22-23-29(41-3)30(24-27)42-4/h22-26H,6-21H2,1-5H3
• InChI Key: HQICIHYFOSPGLW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂O₈
• Molecular Weight: 624.80 g/mol
• Exact Mass: 624.36621861 g/mol
• Topological Polar Surface Area (TPSA): 89.50 Ų
• XlogP: 11.40
• Atomic LogP (AlogP): 9.66
• H-Bond Acceptor: 8
• H-Bond Donor: 0
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9809	98.09%
Caco-2	-	0.6865	68.65%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6058	60.58%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9162	91.62%
OATP1B3 inhibitior	+	0.9128	91.28%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9896	98.96%
P-glycoprotein inhibitior	+	0.8564	85.64%
P-glycoprotein substrate	-	0.5309	53.09%
CYP3A4 substrate	+	0.5958	59.58%
CYP2C9 substrate	-	0.6250	62.50%
CYP2D6 substrate	-	0.8362	83.62%
CYP3A4 inhibition	-	0.8553	85.53%
CYP2C9 inhibition	-	0.9112	91.12%
CYP2C19 inhibition	-	0.5805	58.05%
CYP2D6 inhibition	-	0.9663	96.63%
CYP1A2 inhibition	+	0.5493	54.93%
CYP2C8 inhibition	+	0.8684	86.84%
CYP inhibitory promiscuity	-	0.6344	63.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7254	72.54%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.8699	86.99%
Skin irritation	-	0.8438	84.38%
Skin corrosion	-	0.9477	94.77%
Ames mutagenesis	-	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8241	82.41%
Micronuclear	-	0.7900	79.00%
Hepatotoxicity	-	0.5301	53.01%
skin sensitisation	-	0.9308	93.08%
Respiratory toxicity	-	0.6111	61.11%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8013	80.13%
Acute Oral Toxicity (c)	III	0.4730	47.30%
Estrogen receptor binding	+	0.7485	74.85%
Androgen receptor binding	+	0.8389	83.89%
Thyroid receptor binding	-	0.6196	61.96%
Glucocorticoid receptor binding	+	0.6787	67.87%
Aromatase binding	-	0.5668	56.68%
PPAR gamma	+	0.5199	51.99%
Honey bee toxicity	-	0.9223	92.23%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.7953	79.53%
Fish aquatic toxicity	+	0.9963	99.63%

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	97.47%	99.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	96.78%	92.08%
CHEMBL2581	P07339	Cathepsin D	96.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.72%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.08%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.39%	94.00%
CHEMBL1907	P15144	Aminopeptidase N	89.37%	93.31%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.94%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.79%	96.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.27%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.54%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.60%	95.50%
CHEMBL230	P35354	Cyclooxygenase-2	82.44%	89.63%

Plants that contains it

• Swertia hookeri

Cross-Links

• PubChem: 162893939
• LOTUS: LTS0120188
• wikiData: Q105032255