[2-(3,4-dihydroxyphenyl)-6-[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] 3,4,5-trihydroxybenzoate

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	9da26ce5-649a-49d8-99d4-8647e7bd9fa6
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	[2-(3,4-dihydroxyphenyl)-6-[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] 3,4,5-trihydroxybenzoate
SMILES (Canonical)	C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
SMILES (Isomeric)	C1C(C(OC2=C1C(=C(C(=C2)O)C3C(C(OC4=CC(=CC(=C34)O)O)C5=CC(=C(C=C5)O)O)O)O)C6=CC(=C(C=C6)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O
InChI	InChI=1S/C37H30O16/c38-16-9-22(43)29-27(10-16)52-36(14-2-4-19(40)21(42)6-14)34(49)31(29)30-23(44)12-26-17(32(30)47)11-28(35(51-26)13-1-3-18(39)20(41)5-13)53-37(50)15-7-24(45)33(48)25(46)8-15/h1-10,12,28,31,34-36,38-49H,11H2
InChI Key	DWTOBCBYINHWCP-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₃₇H₃₀O₁₆
Molecular Weight	730.60 g/mol
Exact Mass	730.15338487 g/mol
Topological Polar Surface Area (TPSA)	288.00 Å²
XlogP	3.50
Atomic LogP (AlogP)	3.98
H-Bond Acceptor	16
H-Bond Donor	12
Rotatable Bonds	5

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8063	80.63%
Caco-2	-	0.9114	91.14%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6485	64.85%
OATP2B1 inhibitior	-	0.7022	70.22%
OATP1B1 inhibitior	+	0.8242	82.42%
OATP1B3 inhibitior	-	0.4057	40.57%
MATE1 inhibitior	-	0.8000	80.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8581	85.81%
P-glycoprotein inhibitior	+	0.7112	71.12%
P-glycoprotein substrate	-	0.7354	73.54%
CYP3A4 substrate	+	0.6528	65.28%
CYP2C9 substrate	-	0.7962	79.62%
CYP2D6 substrate	-	0.7126	71.26%
CYP3A4 inhibition	-	0.7658	76.58%
CYP2C9 inhibition	-	0.8173	81.73%
CYP2C19 inhibition	-	0.7636	76.36%
CYP2D6 inhibition	-	0.9515	95.15%
CYP1A2 inhibition	-	0.8594	85.94%
CYP2C8 inhibition	+	0.8030	80.30%
CYP inhibitory promiscuity	-	0.8411	84.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	1.0000	100.00%
Carcinogenicity (trinary)	Non-required	0.6439	64.39%
Eye corrosion	-	0.9907	99.07%
Eye irritation	-	0.8804	88.04%
Skin irritation	-	0.6484	64.84%
Skin corrosion	-	0.9586	95.86%
Ames mutagenesis	+	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8490	84.90%
Micronuclear	+	0.8659	86.59%
Hepatotoxicity	-	0.5000	50.00%
skin sensitisation	-	0.8408	84.08%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.7377	73.77%
Acute Oral Toxicity (c)	IV	0.3703	37.03%
Estrogen receptor binding	+	0.7958	79.58%
Androgen receptor binding	+	0.7921	79.21%
Thyroid receptor binding	+	0.5679	56.79%
Glucocorticoid receptor binding	+	0.5688	56.88%
Aromatase binding	-	0.5673	56.73%
PPAR gamma	+	0.6759	67.59%
Honey bee toxicity	-	0.7623	76.23%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9003	90.03%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
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	99.67%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.64%	91.49%
CHEMBL3194	P02766	Transthyretin	95.38%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.92%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.93%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.34%	97.09%
CHEMBL2535	P11166	Glucose transporter	91.12%	98.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.39%	89.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	89.75%	96.37%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.44%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.40%	99.17%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	87.13%	95.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.86%	99.23%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.25%	97.53%
CHEMBL4208	P20618	Proteasome component C5	84.65%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.20%	99.15%
CHEMBL2581	P07339	Cathepsin D	84.19%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.14%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.58%	95.56%
CHEMBL1929	P47989	Xanthine dehydrogenase	81.54%	96.12%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.