2-[4-[[(10R,12S,13S)-12-[2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: a0298b07-6ebf-4806-89a2-b036a0ac568f
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[4-[[(10R,12S,13S)-12-[2-(5-carboxy-2,3-dihydroxyphenoxy)-3,4,5-trihydroxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11-(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-13-yl]oxycarbonyl]-2,6-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C55H38O36/c56-19-2-13(3-20(57)32(19)65)50(79)89-46-45-29(11-84-52(81)15-7-22(59)34(67)38(71)30(15)31-16(53(82)88-45)8-23(60)35(68)39(31)72)86-55(91-51(80)14-4-26(63)44(27(64)5-14)87-42-17(49(77)78)9-24(61)36(69)40(42)73)47(46)90-54(83)18-10-25(62)37(70)41(74)43(18)85-28-6-12(48(75)76)1-21(58)33(28)66/h1-10,29,45-47,55-74H,11H2,(H,75,76)(H,77,78)/t29?,45-,46?,47+,55+/m1/s1
• InChI Key: VMQDETKABQGXSL-BZYJCHQCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₈O₃₆
• Molecular Weight: 1274.90 g/mol
• Exact Mass: 1274.1142775 g/mol
• Topological Polar Surface Area (TPSA): 618.00 Ų
• XlogP: 3.10
• Atomic LogP (AlogP): 3.47
• H-Bond Acceptor: 34
• H-Bond Donor: 21
• Rotatable Bonds: 12

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	-	0.8685	86.85%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5857	58.57%
Subcellular localzation	Mitochondria	0.6215	62.15%
OATP2B1 inhibitior	-	0.5720	57.20%
OATP1B1 inhibitior	+	0.7519	75.19%
OATP1B3 inhibitior	+	0.9124	91.24%
MATE1 inhibitior	-	0.5800	58.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.8670	86.70%
P-glycoprotein inhibitior	+	0.7455	74.55%
P-glycoprotein substrate	-	0.5111	51.11%
CYP3A4 substrate	+	0.6476	64.76%
CYP2C9 substrate	-	0.6008	60.08%
CYP2D6 substrate	-	0.8713	87.13%
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	+	0.8169	81.69%
CYP inhibitory promiscuity	-	0.9047	90.47%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6996	69.96%
Eye corrosion	-	0.9906	99.06%
Eye irritation	-	0.8913	89.13%
Skin irritation	-	0.7725	77.25%
Skin corrosion	-	0.9531	95.31%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6482	64.82%
Micronuclear	+	0.7933	79.33%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8273	82.73%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.7111	71.11%
Mitochondrial toxicity	+	0.5750	57.50%
Nephrotoxicity	-	0.7307	73.07%
Acute Oral Toxicity (c)	III	0.5277	52.77%
Estrogen receptor binding	+	0.7493	74.93%
Androgen receptor binding	+	0.7362	73.62%
Thyroid receptor binding	+	0.5323	53.23%
Glucocorticoid receptor binding	-	0.4938	49.38%
Aromatase binding	+	0.5738	57.38%
PPAR gamma	+	0.7346	73.46%
Honey bee toxicity	-	0.8001	80.01%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7800	78.00%
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	97.54%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.93%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	95.84%	94.42%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL3194	P02766	Transthyretin	94.12%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.67%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.26%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.93%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.86%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.37%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.97%	97.21%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.44%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.99%	95.56%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.62%	95.17%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.40%	83.57%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.00%	96.00%
CHEMBL4208	P20618	Proteasome component C5	84.83%	90.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.78%	95.71%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.74%	96.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.55%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.38%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.94%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.38%	95.56%
CHEMBL2581	P07339	Cathepsin D	82.09%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	81.50%	87.67%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	80.99%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.96%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162855053
• LOTUS: LTS0247110
• wikiData: Q105289177