[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate

Details

• Internal ID: 4c16ef54-4887-42f2-b1c3-9a701d6cb666
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,34,35-dodecahydroxy-4,17,25,38-tetraoxo-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-20-yl] 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,29,30,33,34,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-28-yl]oxy]benzoate
• InChI: InChI=1S/C82H54O52/c83-24-1-14(2-25(84)45(24)93)71(112)133-81-69-67(129-76(117)18-6-29(88)48(96)57(105)39(18)41-20(78(119)131-69)8-31(90)50(98)59(41)107)65-35(125-81)13-123-73(114)22-11-34(54(102)62(110)44(22)43-17(75(116)127-65)5-28(87)52(100)61(43)109)124-64-23(10-33(92)53(101)63(64)111)80(121)134-82-70-68(130-77(118)19-7-30(89)49(97)58(106)40(19)42-21(79(120)132-70)9-32(91)51(99)60(42)108)66-36(126-82)12-122-72(113)15-3-26(85)46(94)55(103)37(15)38-16(74(115)128-66)4-27(86)47(95)56(38)104/h1-11,35-36,65-70,81-111H,12-13H2/t35-,36-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
• InChI Key: ORFBKJHXSVFIOK-MPUFZNTQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₈₂H₅₄O₅₂
• Molecular Weight: 1871.30 g/mol
• Exact Mass: 1870.1581119 g/mol
• Topological Polar Surface Area (TPSA): 877.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 3.69
• H-Bond Acceptor: 52
• H-Bond Donor: 29
• Rotatable Bonds: 6

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	-	0.8556	85.56%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5967	59.67%
OATP2B1 inhibitior	-	0.8596	85.96%
OATP1B1 inhibitior	+	0.7395	73.95%
OATP1B3 inhibitior	+	0.9345	93.45%
MATE1 inhibitior	+	0.5600	56.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9332	93.32%
P-glycoprotein inhibitior	+	0.7430	74.30%
P-glycoprotein substrate	-	0.5965	59.65%
CYP3A4 substrate	+	0.6379	63.79%
CYP2C9 substrate	-	0.7986	79.86%
CYP2D6 substrate	-	0.8498	84.98%
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	+	0.7502	75.02%
CYP inhibitory promiscuity	-	0.8911	89.11%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.9900	99.00%
Carcinogenicity (trinary)	Non-required	0.6562	65.62%
Eye corrosion	-	0.9905	99.05%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.8145	81.45%
Skin corrosion	-	0.9507	95.07%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7740	77.40%
Micronuclear	+	0.7833	78.33%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.8148	81.48%
Respiratory toxicity	+	0.6111	61.11%
Reproductive toxicity	+	0.6667	66.67%
Mitochondrial toxicity	+	0.6250	62.50%
Nephrotoxicity	-	0.7399	73.99%
Acute Oral Toxicity (c)	III	0.5149	51.49%
Estrogen receptor binding	+	0.7035	70.35%
Androgen receptor binding	+	0.7403	74.03%
Thyroid receptor binding	+	0.6298	62.98%
Glucocorticoid receptor binding	+	0.6442	64.42%
Aromatase binding	+	0.6461	64.61%
PPAR gamma	+	0.7448	74.48%
Honey bee toxicity	-	0.7897	78.97%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5249	52.49%
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	98.35%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.16%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.72%	83.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.37%	97.21%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.58%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.96%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.19%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.16%	95.56%
CHEMBL3194	P02766	Transthyretin	89.89%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.46%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	88.19%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.08%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.35%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	87.19%	99.15%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.72%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.11%	96.21%
CHEMBL2535	P11166	Glucose transporter	84.53%	98.75%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.14%	94.42%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	83.60%	95.78%
CHEMBL340	P08684	Cytochrome P450 3A4	83.58%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.43%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.41%	95.50%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.35%	96.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	83.21%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.69%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	82.32%	89.63%
CHEMBL3401	O75469	Pregnane X receptor	82.10%	94.73%
CHEMBL4530	P00488	Coagulation factor XIII	81.86%	96.00%

Plants that contains it

• Corylus heterophylla

Cross-Links

• PubChem: 16174842
• LOTUS: LTS0262272
• wikiData: Q105197527