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(1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone

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 7a113711-90c4-47ee-b36d-a0ec6966502f
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone
SMILES (Canonical) C1C2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)OC8=C(C(=C9C(=C8)C(=O)OCC2C(C3C4C(C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)O)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]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C6=C(C(=C(C(=C6C(=O)O3)C7=C(C(=C(C=C7C(=O)O2)OC8=C(C(=C9C(=C8)C(=O)OC[C@H]2[C@H]([C@@H]3[C@@H]4[C@@H](C5=C(C(=C(C(=C5C(=O)O4)C4=C(C(=C(C(=C4C(=O)O3)C3=C(C(=C(C=C3C(=O)O2)O)O)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C29)O)O)O)O)O)O)O)O)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/C82H50O51/c83-15-1-9-23(47(93)41(15)87)24-10(2-16(84)42(88)48(24)94)77(117)129-68-22(7-123-73(9)113)127-76(116)14-6-20(46(92)52(98)28(14)30-36-32(56(102)64(110)54(30)100)34-38-40(60(106)66(112)58(34)104)62(108)70(131-82(38)122)72(68)133-80(36)120)125-19-5-13-26(51(97)45(19)91)25-11(3-17(85)43(89)49(25)95)78(118)128-67-21(8-124-74(13)114)126-75(115)12-4-18(86)44(90)50(96)27(12)29-35-31(55(101)63(109)53(29)99)33-37-39(59(105)65(111)57(33)103)61(107)69(130-81(37)121)71(67)132-79(35)119/h1-6,21-22,61-62,67-72,83-112H,7-8H2/t21-,22+,61+,62+,67+,68+,69-,70-,71+,72+/m0/s1
InChI Key ZRHBFKOPSQICED-KSVJQGOSSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C82H50O51
Molecular Weight 1851.20 g/mol
Exact Mass 1850.1318972 g/mol
Topological Polar Surface Area (TPSA) 879.00 Ų
XlogP 1.10
Atomic LogP (AlogP) 3.33
H-Bond Acceptor 51
H-Bond Donor 30
Rotatable Bonds 2

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (1S,2R,20R,42S,46R)-7,8,9,12,13,14,26,27,30,31,32,35,36,37,46-pentadecahydroxy-25-[[(1S,2R,20S,42S,46R)-7,8,9,12,13,25,26,27,30,31,32,35,36,37,46-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-14-yl]oxy]-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-pentadecaene-4,17,22,40,44-pentone

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 - 0.8562 85.62%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5429 54.29%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8602 86.02%
OATP1B1 inhibitior + 0.8338 83.38%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8858 88.58%
P-glycoprotein inhibitior + 0.7416 74.16%
P-glycoprotein substrate - 0.6666 66.66%
CYP3A4 substrate + 0.6195 61.95%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8251 82.51%
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 + 0.5948 59.48%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8959 89.59%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis + 0.5546 55.46%
Human Ether-a-go-go-Related Gene inhibition + 0.7938 79.38%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.7125 71.25%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6889 68.89%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.5850 58.50%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6897 68.97%
Androgen receptor binding + 0.7417 74.17%
Thyroid receptor binding + 0.6190 61.90%
Glucocorticoid receptor binding + 0.6367 63.67%
Aromatase binding + 0.6374 63.74%
PPAR gamma + 0.7556 75.56%
Honey bee toxicity - 0.6334 63.34%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5551 55.51%
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 97.86% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.11% 91.49%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 93.09% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 92.80% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 92.18% 94.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 89.84% 96.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.79% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.45% 86.33%
CHEMBL5608 Q16288 NT-3 growth factor receptor 87.83% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.09% 99.23%
CHEMBL3194 P02766 Transthyretin 86.14% 90.71%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 85.68% 96.38%
CHEMBL2581 P07339 Cathepsin D 85.26% 98.95%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 83.15% 97.21%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.83% 99.17%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 82.80% 93.03%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 81.05% 96.21%
CHEMBL1994 P08235 Mineralocorticoid receptor 80.92% 100.00%

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.
Quercus robur

Cross-Links

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PubChem 163192218
LOTUS LTS0226297
wikiData Q105381981