[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoate

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Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	00902904-73a8-4ec2-a500-7ca980d013d9
Taxonomy	Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name	[(2R,3R,4S,5R,6S)-6-hydroxy-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]-2-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxan-3-yl] 3,4,5-trihydroxy-2-[[(10R,11S,12R,13S,15R)-3,4,5,22,23-pentahydroxy-8,18-dioxo-11,12,13-tris[(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-21-yl]oxy]benzoate
SMILES (Canonical)	C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)OC9C(OC(C(C9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric)	C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)OC8=C(C(=C(C=C8C(=O)O[C@@H]9[C@H](O[C@@H]([C@@H]([C@H]9OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O)O
InChI	InChI=1S/C75H56O48/c76-27-1-18(2-28(77)46(27)90)65(102)112-16-42-59(61(119-66(103)19-3-29(78)47(91)30(79)4-19)63(74(111)115-42)121-68(105)21-7-33(82)49(93)34(83)8-21)118-73(110)26-14-40(89)53(97)57(101)58(26)114-41-15-25-45(56(100)54(41)98)44-24(13-39(88)52(96)55(44)99)72(109)117-60-43(17-113-71(25)108)116-75(123-70(107)23-11-37(86)51(95)38(87)12-23)64(122-69(106)22-9-35(84)50(94)36(85)10-22)62(60)120-67(104)20-5-31(80)48(92)32(81)6-20/h1-15,42-43,59-64,74-101,111H,16-17H2/t42-,43-,59-,60-,61+,62+,63-,64-,74+,75+/m1/s1
InChI Key	DPFGRTICZLREIT-FJXSXOBQSA-N
Popularity	0 references in papers

Physical and Chemical Properties

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Molecular Formula	C₇₅H₅₆O₄₈
Molecular Weight	1725.20 g/mol
Exact Mass	1724.1941035 g/mol
Topological Polar Surface Area (TPSA)	811.00 Å²
XlogP	3.90
Atomic LogP (AlogP)	2.77
H-Bond Acceptor	48
H-Bond Donor	27
Rotatable Bonds	17

Synonyms

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There are no found synonyms.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7541	75.41%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.5781	57.81%
OATP2B1 inhibitior	-	0.8598	85.98%
OATP1B1 inhibitior	-	0.3486	34.86%
OATP1B3 inhibitior	+	0.9421	94.21%
MATE1 inhibitior	+	0.5200	52.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9056	90.56%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.5626	56.26%
CYP3A4 substrate	+	0.6922	69.22%
CYP2C9 substrate	-	0.7989	79.89%
CYP2D6 substrate	-	0.8540	85.40%
CYP3A4 inhibition	-	0.8890	88.90%
CYP2C9 inhibition	-	0.8086	80.86%
CYP2C19 inhibition	-	0.8373	83.73%
CYP2D6 inhibition	-	0.9180	91.80%
CYP1A2 inhibition	-	0.9104	91.04%
CYP2C8 inhibition	+	0.8025	80.25%
CYP inhibitory promiscuity	-	0.8220	82.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6493	64.93%
Eye corrosion	-	0.9916	99.16%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8424	84.24%
Skin corrosion	-	0.9608	96.08%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7834	78.34%
Micronuclear	+	0.6633	66.33%
Hepatotoxicity	-	0.8000	80.00%
skin sensitisation	-	0.8705	87.05%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	-	0.9069	90.69%
Acute Oral Toxicity (c)	III	0.4860	48.60%
Estrogen receptor binding	+	0.6933	69.33%
Androgen receptor binding	+	0.7314	73.14%
Thyroid receptor binding	+	0.5998	59.98%
Glucocorticoid receptor binding	+	0.6116	61.16%
Aromatase binding	+	0.6425	64.25%
PPAR gamma	+	0.7395	73.95%
Honey bee toxicity	-	0.7575	75.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.8813	88.13%

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	99.29%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.62%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	98.31%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.47%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.77%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.41%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.80%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.74%	99.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.66%	97.21%
CHEMBL220	P22303	Acetylcholinesterase	88.36%	94.45%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.96%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.48%	96.95%
CHEMBL2581	P07339	Cathepsin D	87.23%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.86%	96.09%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	86.63%	94.42%
CHEMBL4208	P20618	Proteasome component C5	86.51%	90.00%
CHEMBL3194	P02766	Transthyretin	85.34%	90.71%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.29%	89.34%
CHEMBL5255	O00206	Toll-like receptor 4	84.62%	92.50%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.36%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	84.05%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.98%	99.23%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.93%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.38%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.93%	95.56%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.26%	95.64%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	80.57%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.33%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.33%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	80.04%	93.18%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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