[5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-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: 1211d3a6-11e7-4930-8898-fe3576aae221
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 2-[4-[[(10R,12S,13S)-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/C61H48O40/c62-12-31-43(80)50(97-53(85)14-3-21(63)36(73)22(64)4-14)52(61(94-31)100-55(87)16-7-25(67)38(75)26(68)8-16)99-59(91)20-11-29(71)41(78)46(83)48(20)93-30-2-1-17(35(72)42(30)79)57(89)101-60-47(84)51(98-54(86)15-5-23(65)37(74)24(66)6-15)49-32(95-60)13-92-56(88)18-9-27(69)39(76)44(81)33(18)34-19(58(90)96-49)10-28(70)40(77)45(34)82/h1-11,31-32,43,47,49-52,60-84H,12-13H2/t31?,32?,43?,47-,49+,50?,51?,52?,60-,61?/m0/s1
• InChI Key: NGHWODXSXVAIMI-QEYUNHRVSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₄₈O₄₀
• Molecular Weight: 1421.00 g/mol
• Exact Mass: 1420.1721863 g/mol
• Topological Polar Surface Area (TPSA): 677.00 Ų
• XlogP: 2.70
• Atomic LogP (AlogP): 0.81
• H-Bond Acceptor: 40
• H-Bond Donor: 23
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5492	54.92%
Caco-2	-	0.8571	85.71%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.4835	48.35%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.7252	72.52%
OATP1B3 inhibitior	+	0.9398	93.98%
MATE1 inhibitior	-	0.6400	64.00%
OCT2 inhibitior	-	0.7000	70.00%
BSEP inhibitior	+	0.9045	90.45%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.6061	60.61%
CYP3A4 substrate	+	0.6912	69.12%
CYP2C9 substrate	-	0.7974	79.74%
CYP2D6 substrate	-	0.8563	85.63%
CYP3A4 inhibition	-	0.9299	92.99%
CYP2C9 inhibition	-	0.9354	93.54%
CYP2C19 inhibition	-	0.8447	84.47%
CYP2D6 inhibition	-	0.9585	95.85%
CYP1A2 inhibition	-	0.9116	91.16%
CYP2C8 inhibition	+	0.8021	80.21%
CYP inhibitory promiscuity	-	0.9123	91.23%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.7049	70.49%
Eye corrosion	-	0.9915	99.15%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.8414	84.14%
Skin corrosion	-	0.9642	96.42%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7315	73.15%
Micronuclear	+	0.6233	62.33%
Hepatotoxicity	-	0.7843	78.43%
skin sensitisation	-	0.8622	86.22%
Respiratory toxicity	+	0.6889	68.89%
Reproductive toxicity	+	0.6889	68.89%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8295	82.95%
Acute Oral Toxicity (c)	IV	0.4182	41.82%
Estrogen receptor binding	+	0.6910	69.10%
Androgen receptor binding	+	0.7140	71.40%
Thyroid receptor binding	+	0.5921	59.21%
Glucocorticoid receptor binding	+	0.6067	60.67%
Aromatase binding	+	0.6429	64.29%
PPAR gamma	+	0.7409	74.09%
Honey bee toxicity	-	0.7522	75.22%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8051	80.51%

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	98.61%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.89%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.11%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.18%	83.00%
CHEMBL2581	P07339	Cathepsin D	93.52%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.40%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.57%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.07%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.21%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.81%	96.21%
CHEMBL3194	P02766	Transthyretin	88.70%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.67%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.11%	97.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.94%	99.15%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.10%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.10%	95.50%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	84.85%	95.78%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL3401	O75469	Pregnane X receptor	83.86%	94.73%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.40%	92.62%
CHEMBL4208	P20618	Proteasome component C5	83.28%	90.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.99%	86.92%
CHEMBL2535	P11166	Glucose transporter	80.93%	98.75%
CHEMBL4530	P00488	Coagulation factor XIII	80.76%	96.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.62%	89.34%

Plants that contains it

• Tamarix aphylla

Cross-Links

• PubChem: 162836206
• LOTUS: LTS0209669
• wikiData: Q105178938