8-[6-(5,7-Dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one

Details

• Internal ID: a08dd363-e0d3-4dcc-a071-61f49bb0d4be
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavans > Flavanones
• IUPAC Name: 8-[6-(5,7-dihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-2,3-dihydroxyphenyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
• InChI: InChI=1S/C30H20O12/c31-12-6-17(35)26-20(38)10-23(41-24(26)7-12)13-2-4-15(33)29(40)25(13)28-19(37)8-18(36)27-21(39)9-22(42-30(27)28)11-1-3-14(32)16(34)5-11/h1-9,23,31-37,40H,10H2
• InChI Key: APFZMERLSOKXFX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₂₀O₁₂
• Molecular Weight: 572.50 g/mol
• Exact Mass: 572.09547607 g/mol
• Topological Polar Surface Area (TPSA): 214.00 Ų
• XlogP: 4.10
• Atomic LogP (AlogP): 4.48
• H-Bond Acceptor: 12
• H-Bond Donor: 8
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6689	66.89%
Caco-2	-	0.9277	92.77%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.6157	61.57%
OATP2B1 inhibitior	-	0.5532	55.32%
OATP1B1 inhibitior	+	0.9143	91.43%
OATP1B3 inhibitior	+	0.9937	99.37%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.6771	67.71%
P-glycoprotein inhibitior	+	0.6769	67.69%
P-glycoprotein substrate	-	0.5591	55.91%
CYP3A4 substrate	+	0.6460	64.60%
CYP2C9 substrate	+	0.5830	58.30%
CYP2D6 substrate	-	0.8052	80.52%
CYP3A4 inhibition	+	0.5441	54.41%
CYP2C9 inhibition	+	0.5693	56.93%
CYP2C19 inhibition	-	0.8218	82.18%
CYP2D6 inhibition	-	0.8649	86.49%
CYP1A2 inhibition	+	0.5087	50.87%
CYP2C8 inhibition	+	0.8594	85.94%
CYP inhibitory promiscuity	-	0.8017	80.17%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6701	67.01%
Eye corrosion	-	0.9933	99.33%
Eye irritation	-	0.7792	77.92%
Skin irritation	-	0.6028	60.28%
Skin corrosion	-	0.9136	91.36%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8083	80.83%
Micronuclear	+	0.8359	83.59%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8422	84.22%
Respiratory toxicity	+	0.6000	60.00%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.7786	77.86%
Acute Oral Toxicity (c)	II	0.4739	47.39%
Estrogen receptor binding	+	0.8485	84.85%
Androgen receptor binding	+	0.8829	88.29%
Thyroid receptor binding	+	0.5631	56.31%
Glucocorticoid receptor binding	+	0.6507	65.07%
Aromatase binding	-	0.5660	56.60%
PPAR gamma	+	0.7206	72.06%
Honey bee toxicity	-	0.6713	67.13%
Biodegradation	-	0.9750	97.50%
Crustacea aquatic toxicity	-	0.5000	50.00%
Fish aquatic toxicity	+	0.8567	85.67%

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	99.20%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	96.71%	99.15%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.40%	89.00%
CHEMBL2581	P07339	Cathepsin D	94.84%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.18%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.62%	99.23%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	92.98%	83.10%
CHEMBL3194	P02766	Transthyretin	91.37%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.45%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.65%	97.09%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	89.13%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.09%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.90%	90.71%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	88.31%	93.40%
CHEMBL1929	P47989	Xanthine dehydrogenase	87.46%	96.12%
CHEMBL308	P06493	Cyclin-dependent kinase 1	86.90%	91.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	86.40%	96.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.78%	96.21%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	85.12%	83.14%
CHEMBL217	P14416	Dopamine D2 receptor	84.34%	95.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.74%	86.33%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.91%	91.71%
CHEMBL5284	Q96RR4	CaM-kinase kinase beta	80.30%	89.23%

Plants that contains it

• Aulacomnium androgynum

Cross-Links

• PubChem: 162992564
• LOTUS: LTS0137302
• wikiData: Q104916240