[4,6-Dihydroxy-9-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate

Details

• Internal ID: ba8a067f-ec79-431f-8439-c1f97d74238b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [4,6-dihydroxy-9-[3,4,5-trihydroxy-6-(3-phenylprop-2-enoyloxymethyl)oxan-2-yl]oxy-2,10-dioxatricyclo[5.3.1.04,8]undecan-5-yl] 4-hydroxy-3-methoxybenzoate
• InChI: InChI=1S/C32H36O15/c1-41-19-11-16(8-9-18(19)33)29(39)46-28-24(35)17-12-22-43-14-32(28,40)23(17)30(45-22)47-31-27(38)26(37)25(36)20(44-31)13-42-21(34)10-7-15-5-3-2-4-6-15/h2-11,17,20,22-28,30-31,33,35-38,40H,12-14H2,1H3
• InChI Key: IKXQFQNHWKQJOI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₃₆O₁₅
• Molecular Weight: 660.60 g/mol
• Exact Mass: 660.20542044 g/mol
• Topological Polar Surface Area (TPSA): 220.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -0.55
• H-Bond Acceptor: 15
• H-Bond Donor: 6
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6684	66.84%
Caco-2	-	0.8921	89.21%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.5755	57.55%
OATP2B1 inhibitior	-	0.8564	85.64%
OATP1B1 inhibitior	+	0.8156	81.56%
OATP1B3 inhibitior	+	0.9671	96.71%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.5197	51.97%
P-glycoprotein inhibitior	+	0.5911	59.11%
P-glycoprotein substrate	+	0.5894	58.94%
CYP3A4 substrate	+	0.6979	69.79%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8586	85.86%
CYP3A4 inhibition	-	0.8864	88.64%
CYP2C9 inhibition	-	0.9079	90.79%
CYP2C19 inhibition	-	0.7176	71.76%
CYP2D6 inhibition	-	0.8941	89.41%
CYP1A2 inhibition	-	0.8855	88.55%
CYP2C8 inhibition	+	0.8781	87.81%
CYP inhibitory promiscuity	-	0.9379	93.79%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.5829	58.29%
Eye corrosion	-	0.9896	98.96%
Eye irritation	-	0.9237	92.37%
Skin irritation	-	0.8035	80.35%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4214	42.14%
Micronuclear	+	0.5300	53.00%
Hepatotoxicity	-	0.6716	67.16%
skin sensitisation	-	0.8271	82.71%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.9333	93.33%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	-	0.9287	92.87%
Acute Oral Toxicity (c)	III	0.4402	44.02%
Estrogen receptor binding	+	0.8224	82.24%
Androgen receptor binding	+	0.6036	60.36%
Thyroid receptor binding	-	0.5245	52.45%
Glucocorticoid receptor binding	+	0.6642	66.42%
Aromatase binding	+	0.5560	55.60%
PPAR gamma	+	0.7167	71.67%
Honey bee toxicity	-	0.7323	73.23%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9713	97.13%

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	99.54%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.11%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.69%	96.09%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.77%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.70%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	92.64%	90.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	92.30%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.15%	89.00%
CHEMBL4208	P20618	Proteasome component C5	91.60%	90.00%
CHEMBL2535	P11166	Glucose transporter	90.20%	98.75%
CHEMBL5028	O14672	ADAM10	90.11%	97.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.05%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.02%	97.09%
CHEMBL3194	P02766	Transthyretin	89.37%	90.71%
CHEMBL2581	P07339	Cathepsin D	86.39%	98.95%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.27%	91.07%
CHEMBL1951	P21397	Monoamine oxidase A	82.87%	91.49%
CHEMBL5255	O00206	Toll-like receptor 4	82.81%	92.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.64%	96.95%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	81.55%	89.44%
CHEMBL226	P30542	Adenosine A1 receptor	81.16%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.91%	92.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.59%	95.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	80.55%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.46%	99.23%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.28%	95.83%

Plants that contains it

• Neopicrorhiza scrophulariiflora

Cross-Links

• PubChem: 162943918
• LOTUS: LTS0187166
• wikiData: Q105114997