[(10R,11S,12R,13S,15R)-11-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: bf86f640-18d1-4a87-8018-fbd29107d243
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,12R,13S,15R)-11-[3,4-dihydroxy-5-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)58)42(66)73-27-8-15(7-24(55)34(27)61)44(68)76-40-39-28(11-72-46(70)16-9-25(56)35(62)37(64)29(16)30-17(47(71)75-39)10-26(57)36(63)38(30)65)74-48(78-45(69)14-5-22(53)33(60)23(54)6-14)41(40)77-43(67)13-3-20(51)32(59)21(52)4-13/h1-10,28,39-41,48-65H,11H2/t28-,39-,40+,41-,48+/m1/s1
• InChI Key: HIUKMTGTFCEYJU-PIDGNOCJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₄O₃₀
• Molecular Weight: 1090.80 g/mol
• Exact Mass: 1090.11348966 g/mol
• Topological Polar Surface Area (TPSA): 511.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 2.30
• H-Bond Acceptor: 30
• H-Bond Donor: 17
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6260	62.60%
Caco-2	-	0.8765	87.65%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5717	57.17%
OATP1B1 inhibitior	+	0.6845	68.45%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	+	0.5800	58.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.7382	73.82%
P-glycoprotein inhibitior	+	0.7447	74.47%
P-glycoprotein substrate	-	0.6002	60.02%
CYP3A4 substrate	+	0.6245	62.45%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.8556	85.56%
CYP2C9 inhibition	-	0.8626	86.26%
CYP2C19 inhibition	-	0.8499	84.99%
CYP2D6 inhibition	-	0.9371	93.71%
CYP1A2 inhibition	-	0.8350	83.50%
CYP2C8 inhibition	+	0.6794	67.94%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8855	88.55%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7143	71.43%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.7000	70.00%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.8587	85.87%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7496	74.96%
Androgen receptor binding	+	0.7438	74.38%
Thyroid receptor binding	+	0.5336	53.36%
Glucocorticoid receptor binding	-	0.4689	46.89%
Aromatase binding	+	0.5416	54.16%
PPAR gamma	+	0.7156	71.56%
Honey bee toxicity	-	0.7259	72.59%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5200	52.00%
Fish aquatic toxicity	+	0.8919	89.19%

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	98.64%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.31%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.04%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.80%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.98%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.84%	94.00%
CHEMBL3194	P02766	Transthyretin	88.88%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.84%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.21%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.29%	96.95%
CHEMBL2581	P07339	Cathepsin D	85.78%	98.95%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.34%	97.21%
CHEMBL4208	P20618	Proteasome component C5	83.94%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.95%	92.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.45%	95.17%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.17%	96.21%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.14%	96.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.98%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.46%	99.15%

Plants that contains it

• Melaleuca leucadendra

Cross-Links

• PubChem: 101992976
• LOTUS: LTS0195764
• wikiData: Q105029033