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[(1S,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-[[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate

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 559c3b10-1933-4d0f-a6b0-2dd4bfcc39c3
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [(1S,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-[[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)OC7C(COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C4C(=C(C(=C2O)O)O)C2=C5C(=C(C(=C2O)O)O)C(C(C7OC4=O)OC5=O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)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]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4OC5=C(C(=C6C(=C5)C(=O)O[C@H]7[C@@H](COC(=O)C8=CC(=C(C(=C86)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C4C(=C(C(=C2O)O)O)C2=C5C(=C(C(=C2O)O)O)[C@H]([C@@H]([C@@H]7OC4=O)OC5=O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O3)O)O)O)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/C82H52O52/c83-19-1-11-29(50(98)42(19)90)31-13(3-21(85)44(92)52(31)100)75(116)129-67-28(10-124-73(11)114)127-82(71-70(67)131-76(117)14-4-22(86)45(93)53(101)32(14)33-15(77(118)133-71)5-23(87)46(94)54(33)102)134-79(120)18-7-25(89)48(96)64(112)65(18)125-26-8-17-34(56(104)49(26)97)30-12(2-20(84)43(91)51(30)99)72(113)123-9-27-66(128-78(17)119)69-68-61(109)41-40(81(122)130-68)38(59(107)63(111)60(41)108)37-39(80(121)132-69)36(57(105)62(110)58(37)106)35-16(74(115)126-27)6-24(88)47(95)55(35)103/h1-8,27-28,61,66-71,82-112H,9-10H2/t27-,28-,61-,66+,67+,68+,69-,70+,71-,82+/m1/s1
InChI Key BMTRLZLCNOUQLK-NLNQAKQVSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C82H52O52
Molecular Weight 1869.30 g/mol
Exact Mass 1868.1424619 g/mol
Topological Polar Surface Area (TPSA) 888.00 Ų
XlogP 1.90
Atomic LogP (AlogP) 3.36
H-Bond Acceptor 52
H-Bond Donor 30
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(1S,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-[[(1S,2S,20R,42S,46R)-8,9,12,13,14,25,26,27,30,31,32,35,36,37,46-pentadecahydroxy-4,17,22,40,44-pentaoxo-3,18,21,41,43-pentaoxanonacyclo[27.13.3.138,42.02,20.05,10.011,16.023,28.033,45.034,39]hexatetraconta-5,7,9,11,13,15,23,25,27,29(45),30,32,34(39),35,37-pentadecaen-7-yl]oxy]benzoate

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 - 0.8563 85.63%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8598 85.98%
OATP1B1 inhibitior + 0.7852 78.52%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.5800 58.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8680 86.80%
P-glycoprotein inhibitior + 0.7422 74.22%
P-glycoprotein substrate + 0.5412 54.12%
CYP3A4 substrate + 0.6726 67.26%
CYP2C9 substrate - 0.8004 80.04%
CYP2D6 substrate - 0.8531 85.31%
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 + 0.7716 77.16%
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 - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.5046 50.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7508 75.08%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.6366 63.66%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6959 69.59%
Androgen receptor binding + 0.7348 73.48%
Thyroid receptor binding + 0.5891 58.91%
Glucocorticoid receptor binding + 0.6141 61.41%
Aromatase binding + 0.6235 62.35%
PPAR gamma + 0.7457 74.57%
Honey bee toxicity - 0.7026 70.26%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5249 52.49%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.15% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 94.83% 91.49%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 93.61% 97.21%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.99% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.86% 94.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.38% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.23% 86.33%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.85% 95.56%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.68% 96.00%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 89.37% 83.00%
CHEMBL2581 P07339 Cathepsin D 89.12% 98.95%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.06% 96.21%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.32% 99.23%
CHEMBL3060 Q9Y345 Glycine transporter 2 87.50% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 86.25% 95.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 85.58% 93.03%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.58% 96.95%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.29% 95.89%
CHEMBL3194 P02766 Transthyretin 85.09% 90.71%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 84.53% 95.78%
CHEMBL2535 P11166 Glucose transporter 84.49% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 84.26% 96.00%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 82.53% 100.00%
CHEMBL3401 O75469 Pregnane X receptor 81.78% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 81.44% 96.09%
CHEMBL340 P08684 Cytochrome P450 3A4 81.32% 91.19%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.00% 97.09%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 80.80% 96.77%

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.
Quercus coccifera

Cross-Links

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PubChem 162866421
LOTUS LTS0047735
wikiData Q104938569