5,7-dihydroxy-2-[4-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]phenyl]chromen-4-one

Details

• Internal ID: 0896d30d-a207-4b95-bc3a-8547d0fd1741
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids
• IUPAC Name: 5,7-dihydroxy-2-[4-hydroxy-3-[4-[(2S)-5-hydroxy-7-methoxy-4-oxo-2,3-dihydrochromen-2-yl]phenoxy]phenyl]chromen-4-one
• InChI: InChI=1S/C31H22O10/c1-38-19-11-22(35)31-23(36)13-25(40-29(31)12-19)15-2-5-18(6-3-15)39-27-8-16(4-7-20(27)33)26-14-24(37)30-21(34)9-17(32)10-28(30)41-26/h2-12,14,25,32-35H,13H2,1H3/t25-/m0/s1
• InChI Key: TZBLLOYCSKFUSP-VWLOTQADSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₂₂O₁₀
• Molecular Weight: 554.50 g/mol
• Exact Mass: 554.12129689 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 5.79
• H-Bond Acceptor: 10
• H-Bond Donor: 4
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8236	82.36%
Caco-2	-	0.8364	83.64%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Mitochondria	0.6770	67.70%
OATP2B1 inhibitior	-	0.5687	56.87%
OATP1B1 inhibitior	+	0.8916	89.16%
OATP1B3 inhibitior	+	0.9856	98.56%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6797	67.97%
P-glycoprotein inhibitior	+	0.8529	85.29%
P-glycoprotein substrate	-	0.6393	63.93%
CYP3A4 substrate	+	0.6668	66.68%
CYP2C9 substrate	-	0.5753	57.53%
CYP2D6 substrate	-	0.8023	80.23%
CYP3A4 inhibition	+	0.6191	61.91%
CYP2C9 inhibition	+	0.7893	78.93%
CYP2C19 inhibition	+	0.6347	63.47%
CYP2D6 inhibition	-	0.5470	54.70%
CYP1A2 inhibition	+	0.6685	66.85%
CYP2C8 inhibition	+	0.8521	85.21%
CYP inhibitory promiscuity	+	0.5459	54.59%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5540	55.40%
Eye corrosion	-	0.9883	98.83%
Eye irritation	-	0.8742	87.42%
Skin irritation	-	0.7093	70.93%
Skin corrosion	-	0.9199	91.99%
Ames mutagenesis	+	0.5472	54.72%
Human Ether-a-go-go-Related Gene inhibition	-	0.4064	40.64%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7750	77.50%
skin sensitisation	-	0.9280	92.80%
Respiratory toxicity	-	0.5111	51.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.7375	73.75%
Nephrotoxicity	+	0.5062	50.62%
Acute Oral Toxicity (c)	III	0.5406	54.06%
Estrogen receptor binding	+	0.7868	78.68%
Androgen receptor binding	+	0.8713	87.13%
Thyroid receptor binding	+	0.5938	59.38%
Glucocorticoid receptor binding	+	0.8180	81.80%
Aromatase binding	+	0.5724	57.24%
PPAR gamma	+	0.7363	73.63%
Honey bee toxicity	-	0.6922	69.22%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.5049	50.49%
Fish aquatic toxicity	+	0.7483	74.83%

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	99.22%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	98.42%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.62%	94.00%
CHEMBL1929	P47989	Xanthine dehydrogenase	95.94%	96.12%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.24%	95.56%
CHEMBL3194	P02766	Transthyretin	94.65%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.00%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.61%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	93.50%	95.78%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.87%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.16%	99.23%
CHEMBL3438	Q05513	Protein kinase C zeta	92.02%	88.48%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	91.77%	86.92%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.23%	96.09%
CHEMBL4208	P20618	Proteasome component C5	90.27%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.81%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.79%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.59%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.96%	95.89%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.57%	90.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	85.35%	95.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.65%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	84.47%	93.99%
CHEMBL1907	P15144	Aminopeptidase N	82.06%	93.31%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.61%	97.14%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.39%	95.53%

Plants that contains it

• Ochna integerrima

Cross-Links

• PubChem: 162894510
• LOTUS: LTS0127132
• wikiData: Q105267925