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[(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 55d3eab8-3762-4486-b239-a9dea6918761
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C3C(O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)OC6C(C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)OC6OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@@H]3[C@@H](O2)OC(=O)C4=CC(=C(C(=C4)OC5=C(C(=C(C=C5C(=O)O[C@@H]6[C@H]([C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O[C@H]6OC(=O)C2=CC(=C(C(=C2)OC2=C(C(=C(C=C2C(=O)O3)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C82H56O52/c83-27-1-17(2-28(84)47(27)95)71(111)129-67-65-41(15-121-75(115)21-9-33(89)51(99)57(105)43(21)45-23(77(117)127-65)11-35(91)53(101)59(45)107)125-81-69(67)131-79(119)25-13-37(93)55(103)61(109)63(25)123-40-8-20(6-32(88)50(40)98)74(114)134-82-70(132-80(120)26-14-38(94)56(104)62(110)64(26)124-39-7-19(73(113)133-81)5-31(87)49(39)97)68(130-72(112)18-3-29(85)48(96)30(86)4-18)66-42(126-82)16-122-76(116)22-10-34(90)52(100)58(106)44(22)46-24(78(118)128-66)12-36(92)54(102)60(46)108/h1-14,41-42,65-70,81-110H,15-16H2/t41-,42-,65-,66-,67+,68+,69-,70-,81+,82+/m1/s1
InChI Key VLGWWDSHLSYKKP-QHNYOMBNSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H56O52
Molecular Weight 1873.30 g/mol
Exact Mass 1872.1737620 g/mol
Topological Polar Surface Area (TPSA) 866.00 Ų
XlogP 4.70
Atomic LogP (AlogP) 4.13
H-Bond Acceptor 52
H-Bond Donor 28
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(11R,12S,13R,31R,33S,50R,51S,52R,70R,72S)-4,5,6,18,19,20,23,24,25,38,39,43,44,45,57,58,59,62,63,64,77,78-docosahydroxy-9,15,28,35,48,54,67,74-octaoxo-51-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,41,49,53,68,71,73-dodecaoxatridecacyclo[73.3.1.136,40.03,8.011,33.013,31.016,21.022,27.042,47.050,72.052,70.055,60.061,66]octaconta-1(79),3,5,7,16,18,20,22,24,26,36,38,40(80),42,44,46,55,57,59,61,63,65,75,77-tetracosaen-12-yl] 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5561 55.61%
Caco-2 - 0.8560 85.60%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.7197 71.97%
OATP1B1 inhibitior + 0.7592 75.92%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.5000 50.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9261 92.61%
P-glycoprotein inhibitior + 0.7430 74.30%
P-glycoprotein substrate - 0.5136 51.36%
CYP3A4 substrate + 0.6520 65.20%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8429 84.29%
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 + 0.7327 73.27%
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 - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.5746 57.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7390 73.90%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6250 62.50%
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 - 0.8342 83.42%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6956 69.56%
Androgen receptor binding + 0.7398 73.98%
Thyroid receptor binding + 0.6089 60.89%
Glucocorticoid receptor binding + 0.6329 63.29%
Aromatase binding + 0.6373 63.73%
PPAR gamma + 0.7415 74.15%
Honey bee toxicity - 0.7625 76.25%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5300 53.00%
Fish aquatic toxicity + 0.8766 87.66%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL1951 P21397 Monoamine oxidase A 99.47% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 93.09% 83.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 92.57% 93.40%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.68% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.57% 99.23%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.20% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 87.65% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.38% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.36% 95.56%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.10% 95.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 85.21% 99.15%
CHEMBL3137262 O60341 LSD1/CoREST complex 83.24% 97.09%
CHEMBL3194 P02766 Transthyretin 83.23% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.79% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.65% 94.73%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.04% 97.21%
CHEMBL340 P08684 Cytochrome P450 3A4 81.36% 91.19%
CHEMBL1075162 Q13304 Uracil nucleotide/cysteinyl leukotriene receptor 81.34% 80.33%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.93% 96.95%
CHEMBL4208 P20618 Proteasome component C5 80.60% 90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Tamarix parviflora

Cross-Links

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PubChem 16143906
LOTUS LTS0111930
wikiData Q105288396