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

Details

• Internal ID: 892402ae-74a5-4668-978e-f4915881e2e7
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3R,4S,5R,6S)-3-hydroxy-4,5,6-tris[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 2,3,4-trihydroxy-6-[[(10R,11S,12R,13S,15R)-3,4,21,22,23-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-5-yl]oxy]benzoate
• InChI: InChI=1S/C75H56O48/c76-26-1-18(2-27(77)47(26)90)65(103)118-61-56(99)42(115-74(122-69(107)22-9-34(84)51(94)35(85)10-22)63(61)120-67(105)20-5-30(80)49(92)31(81)6-20)16-113-73(111)46-40(15-39(89)54(97)59(46)102)114-41-14-25-45(58(101)55(41)98)44-24(13-38(88)53(96)57(44)100)71(109)112-17-43-60(117-72(25)110)62(119-66(104)19-3-28(78)48(91)29(79)4-19)64(121-68(106)21-7-32(82)50(93)33(83)8-21)75(116-43)123-70(108)23-11-36(86)52(95)37(87)12-23/h1-15,42-43,56,60-64,74-102H,16-17H2/t42-,43-,56-,60-,61+,62+,63-,64-,74+,75+/m1/s1
• InChI Key: OXYNTHAZHTYEDD-VAZJVBODSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₆O₄₈
• Molecular Weight: 1725.20 g/mol
• Exact Mass: 1724.1941035 g/mol
• Topological Polar Surface Area (TPSA): 811.00 Ų
• XlogP: 4.40
• Atomic LogP (AlogP): 2.77
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5328	53.28%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.5633	56.33%
OATP2B1 inhibitior	-	0.8602	86.02%
OATP1B1 inhibitior	-	0.3189	31.89%
OATP1B3 inhibitior	+	0.9060	90.60%
MATE1 inhibitior	-	0.6200	62.00%
OCT2 inhibitior	-	0.6750	67.50%
BSEP inhibitior	+	0.9021	90.21%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.5761	57.61%
CYP3A4 substrate	+	0.6922	69.22%
CYP2C9 substrate	-	0.7973	79.73%
CYP2D6 substrate	-	0.8557	85.57%
CYP3A4 inhibition	-	0.9270	92.70%
CYP2C9 inhibition	-	0.9070	90.70%
CYP2C19 inhibition	-	0.8115	81.15%
CYP2D6 inhibition	-	0.9577	95.77%
CYP1A2 inhibition	-	0.8990	89.90%
CYP2C8 inhibition	+	0.7686	76.86%
CYP inhibitory promiscuity	-	0.9058	90.58%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.6709	67.09%
Eye corrosion	-	0.9908	99.08%
Eye irritation	-	0.8958	89.58%
Skin irritation	-	0.8365	83.65%
Skin corrosion	-	0.9617	96.17%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7432	74.32%
Micronuclear	+	0.6833	68.33%
Hepatotoxicity	-	0.8093	80.93%
skin sensitisation	-	0.8513	85.13%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.7000	70.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.8970	89.70%
Acute Oral Toxicity (c)	III	0.4762	47.62%
Estrogen receptor binding	+	0.6900	69.00%
Androgen receptor binding	+	0.7191	71.91%
Thyroid receptor binding	+	0.6198	61.98%
Glucocorticoid receptor binding	+	0.6294	62.94%
Aromatase binding	+	0.6458	64.58%
PPAR gamma	+	0.7484	74.84%
Honey bee toxicity	-	0.7768	77.68%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8850	88.50%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1951	P21397	Monoamine oxidase A	98.92%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.11%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.25%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.89%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.95%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.91%	86.33%
CHEMBL3194	P02766	Transthyretin	91.76%	90.71%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.89%	85.14%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.06%	96.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.06%	99.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.68%	89.34%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.47%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.29%	96.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.18%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.92%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.33%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.17%	99.23%
CHEMBL2002	P12268	Inosine-5'-monophosphate dehydrogenase 2	86.13%	98.21%
CHEMBL5255	O00206	Toll-like receptor 4	85.48%	92.50%
CHEMBL4208	P20618	Proteasome component C5	85.30%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.95%	92.62%
CHEMBL3437	Q16853	Amine oxidase, copper containing	84.65%	94.00%
CHEMBL230	P35354	Cyclooxygenase-2	82.69%	89.63%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.05%	96.21%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.28%	96.00%
CHEMBL2581	P07339	Cathepsin D	80.89%	98.95%

Plants that contains it

• Cornus officinalis

Cross-Links

• PubChem: 16133860
• NPASS: NPC137651
• LOTUS: LTS0274220
• wikiData: Q105203053