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[(1R,62R)-1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate;[(1R,63R)-1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 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 ce7ba65d-881d-43fb-8f70-61b6060978a0
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1R,62R)-1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate;[(1R,63R)-1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C7C(=CC(=O)C(C7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)C([C@@]7(O6)O)(O)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O.C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@@H]7C(=CC(=O)[C@@](C7(O)O)(O6)O)C(=O)O3)O)O)OC(=O)C8=CC(=C(C(=C8C9=C(C2=C(C=C9C(=O)O1)OC1=C(C(=C(C=C1C(=O)OC1C(C(C(OC1OC(=O)C1=CC(=C(C(=C1O2)O)O)O)COC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)OC(=O)C1=CC(=C(C(=C1)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/2C82H56O53/c83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)82(120,135-64)81(46,118)119;83-27-1-17(2-28(84)47(27)96)69(108)121-15-40-62(127-70(109)18-3-29(85)48(97)30(86)4-18)65(129-71(110)19-5-31(87)49(98)32(88)6-19)67-80(125-40)134-78(117)26-12-37(93)53(102)58(107)60(26)126-61-39(123-59-25(77(116)132-67)11-36(92)52(101)57(59)106)13-23-44(56(61)105)43-21(9-35(91)51(100)55(43)104)74(113)130-66-63-41(16-122-73(23)112)124-79(133-72(111)20-7-33(89)50(99)34(90)8-20)68(66)131-75(114)22-10-38(94)54(103)64-45(22)46-24(76(115)128-63)14-42(95)81(118,119)82(46,120)135-64/h2*1-14,40-41,46,62-63,65-68,79-80,83-94,96-107,118-120H,15-16H2/t40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82-;40?,41?,46-,62?,63?,65?,66?,67?,68?,79?,80?,82+/m00/s1
InChI Key IWQMOXUVJMFHQV-OFLZJBCMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C164H112O106
Molecular Weight 3778.60 g/mol
Exact Mass 3777.3407080 g/mol
Topological Polar Surface Area (TPSA) 1740.00 Ų
XlogP 0.00
Atomic LogP (AlogP) 2.77
H-Bond Acceptor 106
H-Bond Donor 54
Rotatable Bonds 18

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1R,62R)-1,13,14,15,18,22,23,24,39,40,41,58,59,63,63-pentadecahydroxy-2,5,10,27,36,47,55-heptaoxo-32,33,52-tris[(3,4,5-trihydroxybenzoyl)oxy]-6,9,20,28,30,35,43,48,51,54,64-undecaoxadodecacyclo[58.3.1.04,62.07,50.08,53.011,16.017,46.019,44.021,26.029,34.037,42.056,61]tetrahexaconta-3,11,13,15,17,19(44),21,23,25,37,39,41,45,56,58,60-hexadecaen-31-yl]methyl 3,4,5-trihydroxybenzoate;[(1R,63R)-1,2,2,14,15,16,19,23,24,25,40,41,42,59,60-pentadecahydroxy-3,6,11,28,37,48,56-heptaoxo-33,34,53-tris[(3,4,5-trihydroxybenzoyl)oxy]-7,10,21,29,31,36,44,49,52,55,64-undecaoxadodecacyclo[59.2.1.05,63.08,51.09,54.012,17.018,47.020,45.022,27.030,35.038,43.057,62]tetrahexaconta-4,12,14,16,18,20(45),22,24,26,38,40,42,46,57,59,61-hexadecaen-32-yl]methyl 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 + 0.7454 74.54%
Caco-2 - 0.8545 85.45%
Blood Brain Barrier - 0.6250 62.50%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.7449 74.49%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.7486 74.86%
OATP1B3 inhibitior + 0.9323 93.23%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.9309 93.09%
P-glycoprotein inhibitior + 0.7418 74.18%
P-glycoprotein substrate + 0.7873 78.73%
CYP3A4 substrate + 0.7420 74.20%
CYP2C9 substrate - 0.8010 80.10%
CYP2D6 substrate - 0.8673 86.73%
CYP3A4 inhibition - 0.7949 79.49%
CYP2C9 inhibition - 0.5840 58.40%
CYP2C19 inhibition + 0.5105 51.05%
CYP2D6 inhibition - 0.8218 82.18%
CYP1A2 inhibition - 0.7607 76.07%
CYP2C8 inhibition + 0.8463 84.63%
CYP inhibitory promiscuity - 0.5792 57.92%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5431 54.31%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8954 89.54%
Skin irritation - 0.7700 77.00%
Skin corrosion - 0.9319 93.19%
Ames mutagenesis + 0.5909 59.09%
Human Ether-a-go-go-Related Gene inhibition + 0.7486 74.86%
Micronuclear + 0.7133 71.33%
Hepatotoxicity - 0.6822 68.22%
skin sensitisation - 0.7360 73.60%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.7250 72.50%
Nephrotoxicity - 0.9264 92.64%
Acute Oral Toxicity (c) III 0.5091 50.91%
Estrogen receptor binding + 0.5735 57.35%
Androgen receptor binding + 0.7730 77.30%
Thyroid receptor binding + 0.7416 74.16%
Glucocorticoid receptor binding + 0.7607 76.07%
Aromatase binding + 0.7135 71.35%
PPAR gamma + 0.7629 76.29%
Honey bee toxicity - 0.6367 63.67%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity + 0.6800 68.00%
Fish aquatic toxicity + 0.9766 97.66%

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.63% 91.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 98.53% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.90% 83.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 92.42% 97.09%
CHEMBL2581 P07339 Cathepsin D 92.39% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.83% 96.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.73% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.96% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.58% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 88.95% 91.49%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.30% 99.23%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 87.77% 96.38%
CHEMBL218 P21554 Cannabinoid CB1 receptor 86.85% 96.61%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.03% 94.45%
CHEMBL340 P08684 Cytochrome P450 3A4 85.68% 91.19%
CHEMBL5255 O00206 Toll-like receptor 4 85.02% 92.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 84.64% 92.62%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 84.30% 95.56%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 84.13% 97.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 83.59% 99.15%
CHEMBL1781 P11387 DNA topoisomerase I 82.59% 97.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.53% 97.21%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.42% 95.89%
CHEMBL220 P22303 Acetylcholinesterase 82.37% 94.45%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.27% 94.42%
CHEMBL3891 P07384 Calpain 1 80.91% 93.04%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 80.88% 96.37%
CHEMBL3401 O75469 Pregnane X receptor 80.28% 94.73%
CHEMBL6007 O75762 Transient receptor potential cation channel subfamily A member 1 80.07% 92.17%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.01% 96.90%

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.
Euphorbia hirta
Euphorbia maculata

Cross-Links

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PubChem 16133920
NPASS NPC156549
LOTUS LTS0099407
wikiData Q105235724