2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

Top

Internal ID	a785cb3b-fb54-4898-b780-7b93a4bd31dc
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
IUPAC Name	2-(3,4-dihydroxyphenyl)-4-[2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-8-yl]-8-[3,5,7-trihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-4-yl]-3,4-dihydro-2H-chromene-3,5,7-triol
SMILES (Canonical)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC=C(C=C7)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
SMILES (Isomeric)	C1C(C(OC2=C1C(=CC(=C2C3C(C(OC4=C(C(=CC(=C34)O)O)C5C(C(OC6=CC(=CC(=C56)O)O)C7=CC=C(C=C7)O)O)C8=CC(=C(C=C8)O)O)O)O)O)C9=CC(=C(C=C9)O)O)O
InChI	InChI=1S/C45H38O17/c46-19-5-1-16(2-6-19)42-39(58)37(33-27(53)11-20(47)12-32(33)60-42)35-29(55)15-30(56)36-38(40(59)43(62-45(35)36)18-4-8-23(49)26(52)10-18)34-28(54)14-24(50)21-13-31(57)41(61-44(21)34)17-3-7-22(48)25(51)9-17/h1-12,14-15,31,37-43,46-59H,13H2
InChI Key	CUWYYGBRYUJROZ-UHFFFAOYSA-N
Popularity	0 references in papers

Physical and Chemical Properties

Top

Molecular Formula	C₄₅H₃₈O₁₇
Molecular Weight	850.80 g/mol
Exact Mass	850.21089974 g/mol
Topological Polar Surface Area (TPSA)	311.00 Å²
XlogP	3.70
Atomic LogP (AlogP)	4.74
H-Bond Acceptor	17
H-Bond Donor	14
Rotatable Bonds	5

Synonyms

Top

There are no found synonyms.

2D Structure

Top

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8698	86.98%
Caco-2	-	0.9001	90.01%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.4793	47.93%
OATP2B1 inhibitior	-	0.7081	70.81%
OATP1B1 inhibitior	+	0.8520	85.20%
OATP1B3 inhibitior	+	0.9459	94.59%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.8282	82.82%
P-glycoprotein inhibitior	+	0.6940	69.40%
P-glycoprotein substrate	-	0.7208	72.08%
CYP3A4 substrate	+	0.6088	60.88%
CYP2C9 substrate	-	0.5994	59.94%
CYP2D6 substrate	+	0.5264	52.64%
CYP3A4 inhibition	-	0.8309	83.09%
CYP2C9 inhibition	-	0.9071	90.71%
CYP2C19 inhibition	-	0.9026	90.26%
CYP2D6 inhibition	-	0.9231	92.31%
CYP1A2 inhibition	-	0.9155	91.55%
CYP2C8 inhibition	+	0.7515	75.15%
CYP inhibitory promiscuity	-	0.8625	86.25%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6139	61.39%
Eye corrosion	-	0.9904	99.04%
Eye irritation	-	0.8850	88.50%
Skin irritation	-	0.6044	60.44%
Skin corrosion	-	0.9317	93.17%
Ames mutagenesis	+	0.6900	69.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8654	86.54%
Micronuclear	+	0.7859	78.59%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.7665	76.65%
Respiratory toxicity	+	0.5889	58.89%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6000	60.00%
Nephrotoxicity	+	0.4672	46.72%
Acute Oral Toxicity (c)	IV	0.5696	56.96%
Estrogen receptor binding	+	0.7750	77.50%
Androgen receptor binding	+	0.7646	76.46%
Thyroid receptor binding	+	0.6016	60.16%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	-	0.5147	51.47%
PPAR gamma	+	0.7268	72.68%
Honey bee toxicity	-	0.7483	74.83%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5400	54.00%
Fish aquatic toxicity	+	0.6855	68.55%

Targets

Top

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
CHEMBL4040	P28482	MAP kinase ERK2	99.67%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.56%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.72%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.62%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.68%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.86%	89.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.73%	99.15%
CHEMBL2535	P11166	Glucose transporter	87.77%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	85.07%	90.00%
CHEMBL3194	P02766	Transthyretin	84.68%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	84.40%	94.73%
CHEMBL236	P41143	Delta opioid receptor	83.11%	99.35%
CHEMBL1929	P47989	Xanthine dehydrogenase	82.09%	96.12%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.95%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.71%	95.89%

Plants that contains it

Top

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.