6,7-dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)oxy]-3,4-dihydro-2H-chromen-5-ol

Details

• Internal ID: 86635d9c-87c2-45f5-94c0-bacdeea1e793
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids
• IUPAC Name: 6,7-dimethoxy-2-phenyl-4-[(5,6,7-trimethoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)oxy]-3,4-dihydro-2H-chromen-5-ol
• InChI: InChI=1S/C35H36O9/c1-37-28-18-25-30(32(36)33(28)39-3)24(16-22(42-25)20-12-8-6-9-13-20)44-26-17-23(21-14-10-7-11-15-21)43-27-19-29(38-2)34(40-4)35(41-5)31(26)27/h6-15,18-19,22-24,26,36H,16-17H2,1-5H3
• InChI Key: DIBGCTMRCXOBNM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₃₆O₉
• Molecular Weight: 600.70 g/mol
• Exact Mass: 600.23593272 g/mol
• Topological Polar Surface Area (TPSA): 94.10 Ų
• XlogP: 5.90
• Atomic LogP (AlogP): 7.28
• H-Bond Acceptor: 9
• H-Bond Donor: 1
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9475	94.75%
Caco-2	-	0.5843	58.43%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.7643	76.43%
OATP2B1 inhibitior	-	0.8622	86.22%
OATP1B1 inhibitior	+	0.8902	89.02%
OATP1B3 inhibitior	+	0.9815	98.15%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9917	99.17%
P-glycoprotein inhibitior	+	0.9355	93.55%
P-glycoprotein substrate	-	0.7895	78.95%
CYP3A4 substrate	+	0.5409	54.09%
CYP2C9 substrate	-	0.8165	81.65%
CYP2D6 substrate	+	0.5558	55.58%
CYP3A4 inhibition	-	0.7503	75.03%
CYP2C9 inhibition	-	0.8348	83.48%
CYP2C19 inhibition	+	0.6342	63.42%
CYP2D6 inhibition	-	0.7621	76.21%
CYP1A2 inhibition	+	0.5252	52.52%
CYP2C8 inhibition	+	0.7869	78.69%
CYP inhibitory promiscuity	+	0.5500	55.00%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.5656	56.56%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.8989	89.89%
Skin irritation	-	0.7711	77.11%
Skin corrosion	-	0.9675	96.75%
Ames mutagenesis	+	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8975	89.75%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	-	0.5500	55.00%
skin sensitisation	-	0.9100	91.00%
Respiratory toxicity	+	0.5444	54.44%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.8295	82.95%
Acute Oral Toxicity (c)	III	0.4611	46.11%
Estrogen receptor binding	+	0.7746	77.46%
Androgen receptor binding	+	0.7111	71.11%
Thyroid receptor binding	+	0.6974	69.74%
Glucocorticoid receptor binding	+	0.8122	81.22%
Aromatase binding	-	0.5801	58.01%
PPAR gamma	+	0.6754	67.54%
Honey bee toxicity	-	0.8698	86.98%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.6251	62.51%
Fish aquatic toxicity	+	0.8032	80.32%

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	97.86%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.61%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.35%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.27%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.36%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.41%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.16%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.50%	89.00%
CHEMBL2535	P11166	Glucose transporter	81.94%	98.75%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.67%	94.00%

Plants that contains it

• Beilschmiedia zenkeri

Cross-Links

• PubChem: 75082888
• LOTUS: LTS0023186
• wikiData: Q104981095