[(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 1639cd0f-421f-47ad-a79c-9ed3eae83ddd
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(2R,3R,4S,5R,6R)-2,5-dihydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C68H48O44/c69-11-31-45(86)55(109-59(91)13-1-21(70)37(78)22(71)2-13)57(67(99)104-31)111-65(97)19-7-26(75)40(81)48(89)50(19)102-29-9-17-34(47(88)43(29)84)33-15(5-25(74)39(80)46(33)87)62(94)106-52-32(12-101-61(17)93)105-68(100)58(56(52)110-60(92)14-3-23(72)38(79)24(73)4-14)112-66(98)20-8-27(76)41(82)49(90)51(20)103-30-10-18-36-35-16(63(95)108-54(36)44(30)85)6-28(77)42(83)53(35)107-64(18)96/h1-10,31-32,45,52,55-58,67-90,99-100H,11-12H2/t31-,32-,45-,52-,55+,56+,57-,58-,67-,68-/m1/s1
• InChI Key: WHODCYWRXZFFRU-KXHABWPYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₄₈O₄₄
• Molecular Weight: 1569.10 g/mol
• Exact Mass: 1568.1518448 g/mol
• Topological Polar Surface Area (TPSA): 733.00 Ų
• XlogP: 2.00
• Atomic LogP (AlogP): 1.54
• H-Bond Acceptor: 44
• H-Bond Donor: 24
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7525	75.25%
Caco-2	-	0.8560	85.60%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4625	46.25%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7443	74.43%
OATP1B3 inhibitior	+	0.9697	96.97%
MATE1 inhibitior	-	0.7200	72.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	+	0.9013	90.13%
P-glycoprotein inhibitior	+	0.7422	74.22%
P-glycoprotein substrate	+	0.6916	69.16%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	-	0.8014	80.14%
CYP2D6 substrate	-	0.8554	85.54%
CYP3A4 inhibition	-	0.9362	93.62%
CYP2C9 inhibition	-	0.9277	92.77%
CYP2C19 inhibition	-	0.8827	88.27%
CYP2D6 inhibition	-	0.9501	95.01%
CYP1A2 inhibition	-	0.9312	93.12%
CYP2C8 inhibition	+	0.8155	81.55%
CYP inhibitory promiscuity	-	0.9071	90.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6892	68.92%
Eye corrosion	-	0.9927	99.27%
Eye irritation	-	0.8960	89.60%
Skin irritation	-	0.8481	84.81%
Skin corrosion	-	0.9658	96.58%
Ames mutagenesis	-	0.5354	53.54%
Human Ether-a-go-go-Related Gene inhibition	+	0.7600	76.00%
Micronuclear	+	0.5933	59.33%
Hepatotoxicity	-	0.7092	70.92%
skin sensitisation	-	0.8938	89.38%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7333	73.33%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.9486	94.86%
Acute Oral Toxicity (c)	IV	0.4657	46.57%
Estrogen receptor binding	+	0.6805	68.05%
Androgen receptor binding	+	0.7404	74.04%
Thyroid receptor binding	+	0.6522	65.22%
Glucocorticoid receptor binding	+	0.6803	68.03%
Aromatase binding	+	0.6913	69.13%
PPAR gamma	+	0.7580	75.80%
Honey bee toxicity	-	0.6881	68.81%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6149	61.49%
Fish aquatic toxicity	+	0.8134	81.34%

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	99.76%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.02%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.31%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.74%	94.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	96.03%	89.34%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	95.41%	96.21%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.28%	89.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	93.19%	83.57%
CHEMBL220	P22303	Acetylcholinesterase	91.73%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.30%	95.56%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.08%	94.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.42%	97.21%
CHEMBL3194	P02766	Transthyretin	89.16%	90.71%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	89.10%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.08%	99.17%
CHEMBL2581	P07339	Cathepsin D	88.68%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.35%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.06%	99.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.74%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.18%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.34%	86.33%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	85.20%	86.92%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.38%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.21%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.58%	96.95%
CHEMBL4530	P00488	Coagulation factor XIII	82.77%	96.00%
CHEMBL2535	P11166	Glucose transporter	81.55%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.31%	99.15%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.47%	95.78%

Plants that contains it

• Fordia fruticosa

Cross-Links

• PubChem: 162894281
• LOTUS: LTS0047392
• wikiData: Q105305480