[(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(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-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate

Details

• Internal ID: 2e675aac-23d5-481f-94e1-54fdf18fd130
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,12R,13S,15R)-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(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-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• InChI: InChI=1S/C55H34O34/c56-18-1-11(2-19(57)32(18)64)48(74)87-46-43-27(10-81-50(76)13-5-22(60)34(66)39(71)28(13)29-14(51(77)84-43)6-23(61)35(67)40(29)72)83-55(89-49(75)12-3-20(58)33(65)21(59)4-12)47(46)88-54(80)17-8-24(62)36(68)41(73)42(17)82-26-9-16-31-30-15(52(78)86-45(31)38(26)70)7-25(63)37(69)44(30)85-53(16)79/h1-9,27,43,46-47,55-73H,10H2/t27-,43-,46+,47-,55+/m1/s1
• InChI Key: IZLKMRURQWTERM-MSRTUNQZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₄O₃₄
• Molecular Weight: 1238.80 g/mol
• Exact Mass: 1238.0931481 g/mol
• Topological Polar Surface Area (TPSA): 567.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 3.38
• H-Bond Acceptor: 34
• H-Bond Donor: 18
• 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	-	0.8667	86.67%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5713	57.13%
OATP1B1 inhibitior	+	0.7598	75.98%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8604	86.04%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.6247	62.47%
CYP3A4 substrate	+	0.6851	68.51%
CYP2C9 substrate	-	0.7967	79.67%
CYP2D6 substrate	-	0.8593	85.93%
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	+	0.8229	82.29%
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	-	0.8945	89.45%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7374	73.74%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.6500	65.00%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.9386	93.86%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7758	77.58%
Androgen receptor binding	+	0.7658	76.58%
Thyroid receptor binding	+	0.5677	56.77%
Glucocorticoid receptor binding	+	0.5551	55.51%
Aromatase binding	+	0.6221	62.21%
PPAR gamma	+	0.7490	74.90%
Honey bee toxicity	-	0.7426	74.26%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.5800	58.00%
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	99.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.38%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.99%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.83%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.71%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.68%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.93%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.54%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.59%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.38%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.31%	94.42%
CHEMBL3194	P02766	Transthyretin	90.31%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.72%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.09%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.59%	97.21%
CHEMBL2535	P11166	Glucose transporter	87.68%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.39%	92.62%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.96%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.05%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.03%	97.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.21%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	82.04%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	80.92%	91.19%

Plants that contains it

• Euphorbia tirucalli

Cross-Links

• PubChem: 16176728
• LOTUS: LTS0028400
• wikiData: Q105123285