9-[4-[2-[3-(3,5-Dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol

Details

• Internal ID: ecc7c4ff-7fb5-4d42-81eb-e5220e5b71d0
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 9-[4-[2-[3-(3,5-dihydroxyphenyl)-6-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-4-yl]ethenyl]phenoxy]-8,16-bis(4-hydroxyphenyl)-15-oxatetracyclo[8.6.1.02,7.014,17]heptadeca-2(7),3,5,10(17),11,13-hexaene-4,6,12-triol
• InChI: InChI=1S/C56H42O12/c57-34-11-5-29(6-12-34)49-51-43(23-40(63)25-45(51)65)53-52-44(24-41(64)27-47(52)68-55(53)31-9-15-36(59)16-10-31)56(49)66-42-17-2-28(3-18-42)1-4-32-19-39(62)26-46-48(32)50(33-20-37(60)22-38(61)21-33)54(67-46)30-7-13-35(58)14-8-30/h1-27,49-50,53-65H
• InChI Key: JSQVCLZFBPQVBY-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₂O₁₂
• Molecular Weight: 906.90 g/mol
• Exact Mass: 906.26762677 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: 10.00
• Atomic LogP (AlogP): 11.00
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9861	98.61%
Caco-2	-	0.8699	86.99%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.8000	80.00%
Subcellular localzation	Mitochondria	0.5765	57.65%
OATP2B1 inhibitior	-	0.7056	70.56%
OATP1B1 inhibitior	+	0.8166	81.66%
OATP1B3 inhibitior	+	0.8376	83.76%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7458	74.58%
P-glycoprotein inhibitior	+	0.7288	72.88%
P-glycoprotein substrate	-	0.6980	69.80%
CYP3A4 substrate	+	0.6449	64.49%
CYP2C9 substrate	+	0.6202	62.02%
CYP2D6 substrate	+	0.3681	36.81%
CYP3A4 inhibition	+	0.7196	71.96%
CYP2C9 inhibition	+	0.8806	88.06%
CYP2C19 inhibition	+	0.9022	90.22%
CYP2D6 inhibition	-	0.7422	74.22%
CYP1A2 inhibition	+	0.7949	79.49%
CYP2C8 inhibition	+	0.8417	84.17%
CYP inhibitory promiscuity	+	0.9716	97.16%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Danger	0.4852	48.52%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8675	86.75%
Skin irritation	-	0.6051	60.51%
Skin corrosion	-	0.9371	93.71%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8148	81.48%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5684	56.84%
skin sensitisation	-	0.7514	75.14%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.5444	54.44%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5902	59.02%
Acute Oral Toxicity (c)	III	0.4353	43.53%
Estrogen receptor binding	+	0.7502	75.02%
Androgen receptor binding	+	0.7950	79.50%
Thyroid receptor binding	+	0.6005	60.05%
Glucocorticoid receptor binding	+	0.6117	61.17%
Aromatase binding	+	0.5330	53.30%
PPAR gamma	+	0.7058	70.58%
Honey bee toxicity	-	0.6995	69.95%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	+	0.5900	59.00%
Fish aquatic toxicity	+	0.9845	98.45%

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	99.51%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	95.69%	99.15%
CHEMBL3194	P02766	Transthyretin	95.26%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.31%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.01%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.73%	97.09%
CHEMBL242	Q92731	Estrogen receptor beta	89.53%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.80%	93.99%
CHEMBL4208	P20618	Proteasome component C5	87.59%	90.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.01%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.74%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.31%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.02%	86.33%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	84.94%	97.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.85%	96.00%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	84.56%	93.40%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.90%	95.78%
CHEMBL1951	P21397	Monoamine oxidase A	83.70%	91.49%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.64%	89.67%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	80.10%	96.09%

Plants that contains it

• Upuna borneensis

Cross-Links

• PubChem: 74835197
• LOTUS: LTS0011164
• wikiData: Q105134531