9-[5-[8-(3,5-Dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-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: c7a9cde0-a3e5-45c4-99d6-b4164c76e6e4
• Taxonomy: Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids
• IUPAC Name: 9-[5-[8-(3,5-dihydroxyphenyl)-4-hydroxy-7-(4-hydroxyphenyl)-7,8-dihydrofuro[3,2-e][1]benzofuran-2-yl]-2-hydroxyphenyl]-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/C56H40O13/c57-30-8-1-25(2-9-30)47-49(38-20-36(63)22-45-51(38)53(39-19-35(62)21-42(65)50(39)47)55(68-45)27-5-12-32(59)13-6-27)37-17-28(7-14-41(37)64)44-23-40-52-46(24-43(66)56(40)67-44)69-54(26-3-10-31(58)11-4-26)48(52)29-15-33(60)18-34(61)16-29/h1-24,47-49,53-55,57-66H
• InChI Key: KYCWATKXJOSHQR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₄₀O₁₃
• Molecular Weight: 920.90 g/mol
• Exact Mass: 920.24689133 g/mol
• Topological Polar Surface Area (TPSA): 234.00 Ų
• XlogP: 9.60
• Atomic LogP (AlogP): 10.96
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9706	97.06%
Caco-2	-	0.8814	88.14%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5744	57.44%
OATP2B1 inhibitior	-	0.5615	56.15%
OATP1B1 inhibitior	+	0.8121	81.21%
OATP1B3 inhibitior	-	0.3007	30.07%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.7614	76.14%
P-glycoprotein inhibitior	+	0.7200	72.00%
P-glycoprotein substrate	-	0.5883	58.83%
CYP3A4 substrate	+	0.6513	65.13%
CYP2C9 substrate	-	0.8046	80.46%
CYP2D6 substrate	+	0.4075	40.75%
CYP3A4 inhibition	+	0.6152	61.52%
CYP2C9 inhibition	+	0.8022	80.22%
CYP2C19 inhibition	+	0.6949	69.49%
CYP2D6 inhibition	-	0.7930	79.30%
CYP1A2 inhibition	+	0.7733	77.33%
CYP2C8 inhibition	+	0.8894	88.94%
CYP inhibitory promiscuity	+	0.8884	88.84%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4453	44.53%
Eye corrosion	-	0.9892	98.92%
Eye irritation	-	0.8730	87.30%
Skin irritation	+	0.5248	52.48%
Skin corrosion	-	0.9156	91.56%
Ames mutagenesis	+	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7845	78.45%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.7421	74.21%
Respiratory toxicity	+	0.6556	65.56%
Reproductive toxicity	+	0.6000	60.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	-	0.8091	80.91%
Acute Oral Toxicity (c)	III	0.4065	40.65%
Estrogen receptor binding	+	0.7653	76.53%
Androgen receptor binding	+	0.8097	80.97%
Thyroid receptor binding	+	0.6155	61.55%
Glucocorticoid receptor binding	+	0.6181	61.81%
Aromatase binding	+	0.5447	54.47%
PPAR gamma	+	0.7514	75.14%
Honey bee toxicity	-	0.6541	65.41%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9414	94.14%

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	98.93%	91.11%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.91%	99.15%
CHEMBL242	Q92731	Estrogen receptor beta	96.18%	98.35%
CHEMBL1951	P21397	Monoamine oxidase A	94.62%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.05%	89.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	90.30%	97.33%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.17%	95.78%
CHEMBL3227	P41594	Metabotropic glutamate receptor 5	87.36%	96.42%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.17%	93.10%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.29%	91.71%
CHEMBL3438	Q05513	Protein kinase C zeta	85.23%	88.48%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.19%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.70%	94.45%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	83.05%	83.57%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.81%	95.56%
CHEMBL4530	P00488	Coagulation factor XIII	82.57%	96.00%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.45%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.35%	99.17%
CHEMBL3194	P02766	Transthyretin	82.34%	90.71%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.26%	94.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.59%	85.14%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.64%	92.94%

Plants that contains it

• Psorospermum glaberrimum
• Vitis amurensis

Cross-Links

• PubChem: 163033845
• LOTUS: LTS0048068
• wikiData: Q104944200