[(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] 2-[5-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 17ed98f5-4ac1-447b-a45a-f43b018175e1
• 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] 2-[5-[[(10R,11R,12R,13S,15R)-3,4,5,12,21,22,23-heptahydroxy-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]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C75H54O48/c76-25-1-16(2-26(77)44(25)88)65(103)119-62-58(102)74(115-38-14-112-69(107)20-9-32(83)48(92)53(97)40(20)42-22(71(109)117-60(38)62)11-34(85)50(94)55(42)99)122-68(106)19-7-31(82)47(91)37(8-19)114-59-24(13-36(87)52(96)57(59)101)73(111)121-64-63(120-66(104)17-3-27(78)45(89)28(79)4-17)61-39(116-75(64)123-67(105)18-5-29(80)46(90)30(81)6-18)15-113-70(108)21-10-33(84)49(93)54(98)41(21)43-23(72(110)118-61)12-35(86)51(95)56(43)100/h1-13,38-39,58,60-64,74-102H,14-15H2/t38-,39-,58-,60-,61-,62-,63+,64-,74+,75+/m1/s1
• InChI Key: MUVWEAQKLNIORL-QLLAGXFLSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₅H₅₄O₄₈
• Molecular Weight: 1723.20 g/mol
• Exact Mass: 1722.1784534 g/mol
• Topological Polar Surface Area (TPSA): 811.00 Ų
• XlogP: 3.60
• Atomic LogP (AlogP): 2.75
• H-Bond Acceptor: 48
• H-Bond Donor: 27
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5561	55.61%
Caco-2	-	0.8562	85.62%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5429	54.29%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.7194	71.94%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	-	0.5200	52.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.8984	89.84%
P-glycoprotein inhibitior	+	0.7423	74.23%
P-glycoprotein substrate	-	0.5071	50.71%
CYP3A4 substrate	+	0.6633	66.33%
CYP2C9 substrate	-	0.8027	80.27%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.8993	89.93%
CYP2C9 inhibition	-	0.8682	86.82%
CYP2C19 inhibition	-	0.8049	80.49%
CYP2D6 inhibition	-	0.9340	93.40%
CYP1A2 inhibition	-	0.8484	84.84%
CYP2C8 inhibition	+	0.7730	77.30%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7510	75.10%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.7125	71.25%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.8058	80.58%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.6875	68.75%
Androgen receptor binding	+	0.7277	72.77%
Thyroid receptor binding	+	0.6156	61.56%
Glucocorticoid receptor binding	+	0.6326	63.26%
Aromatase binding	+	0.6464	64.64%
PPAR gamma	+	0.7465	74.65%
Honey bee toxicity	-	0.7804	78.04%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6200	62.00%
Fish aquatic toxicity	+	0.8766	87.66%

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	98.88%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.78%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.25%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.23%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.49%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.41%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	91.90%	83.57%
CHEMBL3194	P02766	Transthyretin	90.50%	90.71%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.09%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.98%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.16%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.49%	99.15%
CHEMBL2535	P11166	Glucose transporter	88.07%	98.75%
CHEMBL2581	P07339	Cathepsin D	87.20%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.11%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.07%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.69%	99.23%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	86.42%	95.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.01%	97.21%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.52%	94.42%
CHEMBL4208	P20618	Proteasome component C5	84.13%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.29%	95.50%
CHEMBL4530	P00488	Coagulation factor XIII	82.89%	96.00%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.89%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.85%	97.09%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.18%	95.78%
CHEMBL3401	O75469	Pregnane X receptor	81.06%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.00%	85.14%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.95%	97.53%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.15%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102481761
• LOTUS: LTS0146193
• wikiData: Q105172763