[2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate

Details

• Internal ID: 3de2ebf1-5b0d-471d-a6ff-3cf5c5f0cc23
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: [2-(3,4-dihydroxyphenyl)-8-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-4-yl]-5,7-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 1-hydroxy-6-oxocyclohex-2-ene-1-carboxylate
• InChI: InChI=1S/C37H32O15/c38-17-11-24(44)29-26(12-17)50-34(16-5-7-20(40)23(43)10-16)32(47)31(29)30-25(45)14-21(41)18-13-27(51-36(48)37(49)8-2-1-3-28(37)46)33(52-35(18)30)15-4-6-19(39)22(42)9-15/h2,4-12,14,27,31-34,38-45,47,49H,1,3,13H2
• InChI Key: XANGRKAWQPUDCY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₃₂O₁₅
• Molecular Weight: 716.60 g/mol
• Exact Mass: 716.17412031 g/mol
• Topological Polar Surface Area (TPSA): 264.00 Ų
• XlogP: 2.90
• Atomic LogP (AlogP): 3.20
• H-Bond Acceptor: 15
• H-Bond Donor: 10
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6247	62.47%
Caco-2	-	0.9069	90.69%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6878	68.78%
OATP2B1 inhibitior	-	0.7083	70.83%
OATP1B1 inhibitior	+	0.9079	90.79%
OATP1B3 inhibitior	+	0.9602	96.02%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.7358	73.58%
BSEP inhibitior	+	0.8804	88.04%
P-glycoprotein inhibitior	+	0.7409	74.09%
P-glycoprotein substrate	-	0.6001	60.01%
CYP3A4 substrate	+	0.6934	69.34%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7860	78.60%
CYP3A4 inhibition	-	0.7746	77.46%
CYP2C9 inhibition	-	0.6482	64.82%
CYP2C19 inhibition	-	0.6402	64.02%
CYP2D6 inhibition	-	0.9246	92.46%
CYP1A2 inhibition	-	0.8792	87.92%
CYP2C8 inhibition	+	0.7390	73.90%
CYP inhibitory promiscuity	-	0.9174	91.74%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.4980	49.80%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.8972	89.72%
Skin irritation	-	0.7314	73.14%
Skin corrosion	-	0.9163	91.63%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7303	73.03%
Micronuclear	+	0.5659	56.59%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8345	83.45%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.5000	50.00%
Acute Oral Toxicity (c)	III	0.3510	35.10%
Estrogen receptor binding	+	0.8268	82.68%
Androgen receptor binding	+	0.7729	77.29%
Thyroid receptor binding	+	0.5217	52.17%
Glucocorticoid receptor binding	+	0.6209	62.09%
Aromatase binding	+	0.5355	53.55%
PPAR gamma	+	0.6804	68.04%
Honey bee toxicity	-	0.7181	71.81%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9496	94.96%

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	99.82%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.53%	91.49%
CHEMBL4040	P28482	MAP kinase ERK2	98.42%	83.82%
CHEMBL1929	P47989	Xanthine dehydrogenase	96.73%	96.12%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.58%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.87%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.69%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.51%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.81%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.51%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.02%	94.45%
CHEMBL2535	P11166	Glucose transporter	90.59%	98.75%
CHEMBL4208	P20618	Proteasome component C5	89.08%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.94%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.70%	94.00%
CHEMBL2581	P07339	Cathepsin D	86.57%	98.95%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.07%	97.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	85.23%	95.78%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.28%	96.37%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	82.59%	96.39%
CHEMBL3572	P11597	Cholesteryl ester transfer protein	82.02%	92.67%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.21%	92.62%

Plants that contains it

• Salix sieboldiana

Cross-Links

• PubChem: 73822586
• LOTUS: LTS0007355
• wikiData: Q105199963